t-butyloxycarbonyl-(sulfo-Tyr)-Met-Gly-Trp-Nle-Asp 2-phenylethyl ester

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Basic information

CAS: 109525-32-8
Standard SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)OCCc1ccccc1
InChIKey: XGXRVOPXLWVWCQ-IURJAOHMSA-N
Molecular formula: C50H65N7O15S2
Average molar mass: 1,068.2 g/mol
Monoisotopic mass: 1,067.39800674

Overview

cholecystokinin receptor antagonist; structure given in first source

Names & identifiers

Preferred name: t-butyloxycarbonyl-(sulfo-Tyr)-Met-Gly-Trp-Nle-Asp 2-phenylethyl ester
IUPAC: (3S)-3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxo-4-(2-phenylethoxy)butanoic acid
English name: t-butyloxycarbonyl-(sulfo-Tyr)-Met-Gly-Trp-Nle-Asp 2-phenylethyl ester
Molecular formula: C50H65N7O15S2
Molecular weight: 1068.219

Names & synonyms

Boc-tsmgtna109525-32-8t-Butyloxycarbonyl-(sulfo-tyr)-met-gly-trp-nle-asp 2-phenylethyl esterBoc-tyr(SO3)-met-gly-trp-nle-asp-peeDTXSID20148973t-Butyloxycarbonyl-(sulfotyrosyl)-methionyl-glycyl-tryptophyl-norleucyl-aspartyl 2-phenylethyl esterRefChem:187054DTXCID5071464(3S)-3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxo-4-(2-phenylethoxy)butanoic acid(6S,9S,15R,18S,21S)-18-Butyl-15-[(1H-indol-3-yl)methyl]-2,2-dimethyl-9-[2-(methylsulfanyl)ethyl]-4,7,10,13,16,19-hexaoxo-21-[(2-phenylethoxy)carbonyl]-6-{[4-(sulfooxy)phenyl]methyl}-3-oxa-5,8,11,14,17,20-hexaazatricosan-23-oic acid

Database identifiers

CAS: 109525-32-8
PubChem CID: 196629
DTXSID

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 361 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 16
Rotatable bonds: 32
Heavy atoms: 74
Formal charge: 0
Complexity: 1,970

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Compound notes

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