(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C33H32N8O8S — CID 71720695

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C33H32N8O8S/c1-16-27(50-33(36-16)39-29(45)18-8-4-3-5-9-18)22-13-24(41-40-22)31(47)35-17(2)28(44)37-23(30(46)38-25(32(48)49)14-26(42)43)12-19-15-34-21-11-7-6-10-20(19)21/h3-11,13,15,17,23,25,34H,12,14H2,1-2H3,(H,35,47)(H,37,44)(H,38,46)(H,40,41)(H,42,43)(H,48,49)(H,36,39,45)/t17-,23-,25+/m0/s1
InChIKeyINCLJDAWZYNECU-DQXHVOOISA-N
MW700.73 g/mol
LogP2.47
Rot. Bonds14

About (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 71720695) has the molecular formula C33H32N8O8S and a molecular weight of 700.73 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
PubChem CID71720695
Molecular FormulaC33H32N8O8S
Molecular Weight700.73 g/mol
Exact Mass700.21
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1
InChIInChI=1S/C33H32N8O8S/c1-16-27(50-33(36-16)39-29(45)18-8-4-3-5-9-18)22-13-24(41-40-22)31(47)35-17(2)28(44)37-23(30(46)38-25(32(48)49)14-26(42)43)12-19-15-34-21-11-7-6-10-20(19)21/h3-11,13,15,17,23,25,34H,12,14H2,1-2H3,(H,35,47)(H,37,44)(H,38,46)(H,40,41)(H,42,43)(H,48,49)(H,36,39,45)/t17-,23-,25+/m0/s1
InChIKeyINCLJDAWZYNECU-DQXHVOOISA-N
XLogP2.47
TPSA248.36 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 71720695) is (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O)C(=O)O)n[nH]1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
The InChIKey is INCLJDAWZYNECU-DQXHVOOISA-N. The full InChI is InChI=1S/C33H32N8O8S/c1-16-27(50-33(36-16)39-29(45)18-8-4-3-5-9-18)22-13-24(41-40-22)31(47)35-17(2)28(44)37-23(30(46)38-25(32(48)49)14-26(42)43)12-19-15-34-21-11-7-6-10-20(19)21/h3-11,13,15,17,23,25,34H,12,14H2,1-2H3,(H,35,47)(H,37,44)(H,38,46)(H,40,41)(H,42,43)(H,48,49)(H,36,39,45)/t17-,23-,25+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 700.73 g/mol, XLogP of 2.47, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[5-(2-benzamido-4-methyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 71720695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).