(2S)-6-[[(2S)-2-(tert-butoxycarbonylamino)-3-(3H-indol-3-yl)propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid

HCID 508607

Basic information

Standard SMILES
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](CC2C=Nc3ccccc32)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey
LBVZGTWVCHJYTH-UTARDKEYSA-N
Molecular formula
C33H46N4O7S
Average molar mass
642.8 g/mol
Monoisotopic mass
642.30872099

Names & identifiers

Preferred name
(2S)-6-[[(2S)-2-(tert-butoxycarbonylamino)-3-(3H-indol-3-yl)propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
IUPAC
(2S)-6-[[(2S)-3-(3H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid

Names & synonyms

LBVZGTWVCHJYTH-UTARDKEYSA-N(2S)-6-[[(2S)-2-(tert-butoxycarbonylamino)-3-(3H-indol-3-yl)propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acidN.alpha.-isobutyl-N.alpha.-(4-methylbenzenesulfonyl)-N.epsilon.-(N'.alpha.-tert-butoxycarbonyl-L-tryptophanyl)-L-lysineNalpha-isobutyl-Nalpha-(4-methylbenzenesulfonyl)-Nepsilon-(N'alpha-tert-butoxycarbonyl-L-tryptophanyl)-L-lysine

Database identifiers

PubChem CID
508607

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
163 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
9
Rotatable bonds
17
Heavy atoms
45

Related reactions

5 records

Linked notes

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(2S)-6-[[(2S)-2-(tert-butoxycarbonylamino)-3-(3H-indol-3-yl)propanoyl]amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid (HCID 508607)|Huagongshe