(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C37H51N7O8 — CID 23647414

IUPAC(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)C(C)CC
InChIInChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29+,32-/m0/s1
InChIKeyFOMYCNUFOKDLIU-WAQJBUSFSA-N
MW721.86 g/mol
LogP2.82
Rot. Bonds18

About (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 23647414) has the molecular formula C37H51N7O8 and a molecular weight of 721.86 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
PubChem CID23647414
Molecular FormulaC37H51N7O8
Molecular Weight721.86 g/mol
Exact Mass721.38
IUPAC Name(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)C(C)CC
InChIInChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29+,32-/m0/s1
InChIKeyFOMYCNUFOKDLIU-WAQJBUSFSA-N
XLogP2.82
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 52.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bio-1211
CID 9961766
Hmr-1031
CID 9809368
Nle-D-I-based peptidomimetic ligand, 18
CID 23644711
(S)-2-[(S)-3-Carboxy-2-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-propionylamino]-3-methyl-butyric acid
CID 9851886
(S)-N-[(S)-1-((S)-2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-3-((S)-4-methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-succinamic acid
CID 10556712
(3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]-4-oxobutanoic acid
CID 10795800
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[2-[4-[(2-iodophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 44332140
5-Oxo-1-[3-(p-tolylaminooxalyl-amino)-propyl]-pyrrolidine-3-carboxylic acid
CID 3163607
(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-3-phenyl-propionic acid
CID 9807891
[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-acetic acid
CID 9828131
(E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-hex-4-enoic acid
CID 9849697
(3S)-3-[[3-[(4S)-4-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]benzoyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 10554094

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 23647414) is (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
The InChIKey is FOMYCNUFOKDLIU-WAQJBUSFSA-N. The full InChI is InChI=1S/C37H51N7O8/c1-5-7-12-27(40-30(45)20-24-15-17-25(18-16-24)39-37(52)42-26-13-9-8-11-23(26)4)34(49)41-28(21-31(46)47)35(50)43-32(22(3)6-2)36(51)44-19-10-14-29(44)33(38)48/h8-9,11,13,15-18,22,27-29,32H,5-7,10,12,14,19-21H2,1-4H3,(H2,38,48)(H,40,45)(H,41,49)(H,43,50)(H,46,47)(H2,39,42,52)/t22?,27-,28-,29+,32-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 721.86 g/mol, XLogP of 2.82, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 23647414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).