H 261

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Basic information

CAS: 91464-97-0
Standard SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: UGJSFMSTPAPJJO-PWYDTHTKSA-N
Molecular formula: C50H73N13O9
Average molar mass: 1,000.2 g/mol
Monoisotopic mass: 999.56542096

Overview

RN given refers to (2S-(2R*,4R*,5R*))-isomer; (OH) denotes a hydroxyethylene (-(S)CHOH-CH2-) transition-state isostere in the scissile bond surrogate

Names & identifiers

Preferred name: H 261
IUPAC: (2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
English name: H 261
Molecular formula: C50H73N13O9
Molecular weight: 1000.2

Names & synonyms

H 261 OligopeptideH-261 Oligopeptide91464-97-0H 261H-261RefChem:144947(2S)-2-[[(2R,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acidL-Histidine, L-histidyl-L-prolyl-L-phenylalanyl-L-histidyl-(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(1-methylethyl)octanoyl-L-isoleucyl-his-pro-phe-his-leu(OH)-val-ile-hisCHEMBL406706H261T-Boc-His-Pro-Phe-His-Leu(OH)-Val-Ile-His

Show more names

L-Histidine, N-(N-(5-((N-(N-(1-L-histidyl-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)-4-hydroxy-7-methyl-2-(1-methylethyl)-1-oxooctyl)-L-isoleucyl)-, (2S-(2R*,4R*,5R*))-

Database identifiers

CAS: 91464-97-0
PubChem CID: 130263
ChEMBL: CHEMBL406706

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 335 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 13
Rotatable bonds: 28
Heavy atoms: 72
Formal charge: 0
Complexity: 1,790

Physicochemical properties

Boiling point: 1438 · 1438.0±65.0 °C(Predicted)
Density: 1.285 · 1.285±0.06 g/cm3(Predicted)
pka: 2.92 · 2.92±0.10(Predicted)

Related reactions

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Compound notes

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