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

C36H49N7O8S — CID 23644710

IUPAC(3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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)N1CSC[C@@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28+,31-/m0/s1
InChIKeyUFCCCGFDYLJHSV-QHGVNXFXSA-N
MW739.90 g/mol
LogP2.73
Rot. Bonds18

About (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 23644710) has the molecular formula C36H49N7O8S and a molecular weight of 739.90 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 CID23644710
Molecular FormulaC36H49N7O8S
Molecular Weight739.90 g/mol
Exact Mass739.34
IUPAC Name(3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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)N1CSC[C@@H]1C(N)=O)C(C)CC
InChIInChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28+,31-/m0/s1
InChIKeyUFCCCGFDYLJHSV-QHGVNXFXSA-N
XLogP2.73
TPSA229.13 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.90
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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

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Related Compounds

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CID 9961766
Hmr-1031
CID 9809368
Nle-D-I-based peptidomimetic ligand, 18
CID 23644711
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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
[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
(R)-3-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoylamino)-hex-5-enoic acid
CID 44331392
Nle-D-I-based peptidomimetic ligand, 19
CID 23644712
Nle-D-I-based peptidomimetic ligand, 35
CID 23644713

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 23644710) is (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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)N1CSC[C@@H]1C(N)=O)C(C)CC.
What is the InChIKey of (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 UFCCCGFDYLJHSV-QHGVNXFXSA-N. The full InChI is InChI=1S/C36H49N7O8S/c1-5-7-11-26(39-29(44)17-23-13-15-24(16-14-23)38-36(51)41-25-12-9-8-10-22(25)4)33(48)40-27(18-30(45)46)34(49)42-31(21(3)6-2)35(50)43-20-52-19-28(43)32(37)47/h8-10,12-16,21,26-28,31H,5-7,11,17-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t21?,26-,27-,28+,31-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 739.90 g/mol, XLogP of 2.73, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[(4S)-4-carbamoyl-1,3-thiazolidin-3-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 23644710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).