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

• ChemBase ID: 155635
• Molecular Formular: C50H68N12O10S
• Molecular Mass: 1029.21432
• Monoisotopic Mass: 1028.49020744
• SMILES: c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CN
• 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)O)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccccc1)CC(=O)N)NC(=O)[C@@H](NC(=O)CN)CS
• InChI: InChI=1S/C50H68N12O10S/c51-21-11-9-19-35(57-49(70)41(29-73)56-43(64)27-53)44(65)62-40(26-42(54)63)48(69)60-37(23-30-13-3-1-4-14-30)45(66)59-38(24-31-15-5-2-6-16-31)46(67)61-39(25-32-28-55-34-18-8-7-17-33(32)34)47(68)58-36(50(71)72)20-10-12-22-52/h1-8,13-18,28,35-41,55,73H,9-12,19-27,29,51-53H2,(H2,54,63)(H,56,64)(H,57,70)(H,58,68)(H,59,66)(H,60,69)(H,61,67)(H,62,65)(H,71,72)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: XJIIRGDNBOYSDP-IFLLZMBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-(1H-indol-3-yl)propanamido]hexanoic acid
• Synonyms: Somatostatin Fragment 2-9

Database IDs

• MDL Number: MFCD03093475
• PubChem SID: 162249773
• PubChem CID: 71312178

CALCULATED PROPERTIES

• Acid pKa: 3.5866306
• H Acceptors: 13
• H Donor: 14
• LogD (pH = 5.5): -9.042035
• LogD (pH = 7.4): -6.7280116
• Log P: -4.3760796
• Molar Refractivity: 272.237 cm^3
• Polarizability: 107.84904 Å^3
• Polar Surface Area: 377.94 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

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: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C50H68N12O10S

DETAILS

Sigma Aldrich - S9313

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