(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-amino-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxybutanoic acid

• ChemBase ID: 155647
• Molecular Formular: C52H72N12O11S
• Molecular Mass: 1073.26688
• Monoisotopic Mass: 1072.51642218
• SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N)O
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccccc1)CC(=O)N)NC(=O)[C@H](CS)N
• InChI: InChI=1S/C52H72N12O11S/c1-30(65)44(52(74)75)64-47(69)38(21-11-13-23-54)59-50(72)41(26-33-28-57-36-19-9-8-18-34(33)36)62-49(71)40(25-32-16-6-3-7-17-32)60-48(70)39(24-31-14-4-2-5-15-31)61-51(73)42(27-43(56)66)63-46(68)37(20-10-12-22-53)58-45(67)35(55)29-76/h2-9,14-19,28,30,35,37-42,44,57,65,76H,10-13,20-27,29,53-55H2,1H3,(H2,56,66)(H,58,67)(H,59,72)(H,60,70)(H,61,73)(H,62,71)(H,63,68)(H,64,69)(H,74,75)/t30-,35+,37+,38+,39+,40+,41+,42+,44+/m1/s1
• InChIKey: NXKPSJBXWYFMKT-LWTFXWKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-amino-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-amino-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]-3-hydroxybutanoic acid
• Synonyms: Somatostatin Fragment 3-10

Database IDs

• MDL Number: MFCD03093454
• PubChem SID: 162249785
• PubChem CID: 71312186

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 15
• LogD (pH = 5.5): -9.059108
• LogD (pH = 7.4): -6.753956
• Log P: -4.4347277
• Molar Refractivity: 282.6934 cm^3
• Polarizability: 112.16543 Å^3
• Polar Surface Area: 398.17 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false
• Acid pKa: 3.3556247

PROPERTIES

Physical Property

• Apperance: solid

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 ... SST(6750)

Product Information

• Purity: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C52H72N12O11S

DETAILS

Sigma Aldrich - S9438

Amino Acid Sequence
Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr