(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 155579
• Molecular Formular: C66H95N19O26
• Molecular Mass: 1570.5722
• Monoisotopic Mass: 1569.66956426
• SMILES: C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
• Canonical SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CC(=O)N)CC(=O)O)CC(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C66H95N19O26/c1-31(2)53(85-48(90)29-73-55(100)35(67)16-19-49(91)92)64(109)83-42(26-46(69)88)61(106)82-43(27-52(97)98)62(107)81-41(25-45(68)87)60(105)78-37(18-21-51(95)96)57(102)77-36(17-20-50(93)94)56(101)74-28-47(89)76-39(23-33-11-6-4-7-12-33)58(103)80-40(24-34-13-8-5-9-14-34)59(104)84-44(30-86)63(108)75-32(3)54(99)79-38(65(110)111)15-10-22-72-66(70)71/h4-9,11-14,31-32,35-44,53,86H,10,15-30,67H2,1-3H3,(H2,68,87)(H2,69,88)(H,73,100)(H,74,101)(H,75,108)(H,76,89)(H,77,102)(H,78,105)(H,79,99)(H,80,103)(H,81,107)(H,82,106)(H,83,109)(H,84,104)(H,85,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)(H4,70,71,72)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1
• InChIKey: KPBJTGOVJLITON-OECXYHNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-carboxybutanamido]acetamido}-3-methylbutanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]-3-carbamoylpropanamido]-4-carboxybutanamido]-4-carboxybutanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanoic acid
• Synonyms: [Glu1]-Fibrinopeptide B human; [Glu1]-Fibrinopeptide B 人类

Database IDs

• CAS Number: 103213-49-6
• MDL Number: MFCD00076440
• PubChem SID: 162249717
• PubChem CID: 16172403

CALCULATED PROPERTIES

• Acid pKa: 2.8171494
• H Acceptors: 30
• H Donor: 25
• LogD (pH = 5.5): -19.859346
• LogD (pH = 7.4): -24.79637
• Log P: -15.447561
• Molar Refractivity: 383.7006 cm^3
• Polarizability: 146.24388 Å^3
• Polar Surface Area: 759.13 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... FGB(2244)

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C66H95N19O26

DETAILS

Sigma Aldrich - F3261

Amino Acid Sequence
Glu-Gly-Val-Asn-Asp-Asn-Glu-Glu-Gly-Phe-Phe-Ser-Ala-Arg
Biochem/physiol Actions
indicator of coagulation and fibrinolytic activity