(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid

C30H35N5O6S — CID 147820653

IUPAC(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid
SMILESCC(C)(C)Cc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C30H35N5O6S/c1-30(2,3)16-19-9-11-21(12-10-19)32-27(40)22(15-26(38)39)33-25(37)14-13-24(36)23-18-42-29(34-23)35-28(41)31-17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,32,40)(H,33,37)(H,38,39)(H2,31,34,35,41)/t22-/m0/s1
InChIKeyHPEDIZNZHWIMBB-QFIPXVFZSA-N
MW593.71 g/mol
LogP4.61
Rot. Bonds13

About (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid

(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid (PubChem CID 147820653) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid
PubChem CID147820653
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid
SMILESCC(C)(C)Cc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1
InChIInChI=1S/C30H35N5O6S/c1-30(2,3)16-19-9-11-21(12-10-19)32-27(40)22(15-26(38)39)33-25(37)14-13-24(36)23-18-42-29(34-23)35-28(41)31-17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,32,40)(H,33,37)(H,38,39)(H2,31,34,35,41)/t22-/m0/s1
InChIKeyHPEDIZNZHWIMBB-QFIPXVFZSA-N
XLogP4.61
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate
CID 54348307
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900
tert-butyl 2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetate
CID 56989070
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 174402476
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 139937975
3-(benzylcarbamoyl)-6-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]hexanoate
CID 18323121
[[4-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]phenyl]methylcarbamoylamino]carbamic acid
CID 87182652
2-(phenylcarbamoylamino)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 16948254
(propanoylamino) 2-[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]acetate
CID 174390395

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid (CID 147820653) is (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid is CC(C)(C)Cc1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)c2csc(NC(=O)NCc3ccccc3)n2)cc1.
What is the InChIKey of (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid?
The InChIKey is HPEDIZNZHWIMBB-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-30(2,3)16-19-9-11-21(12-10-19)32-27(40)22(15-26(38)39)33-25(37)14-13-24(36)23-18-42-29(34-23)35-28(41)31-17-20-7-5-4-6-8-20/h4-12,18,22H,13-17H2,1-3H3,(H,32,40)(H,33,37)(H,38,39)(H2,31,34,35,41)/t22-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid?
(3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid has a molecular weight of 593.71 g/mol, XLogP of 4.61, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]-4-oxobutanoyl]amino]-4-[4-(2,2-dimethylpropyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 147820653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).