(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)propanoic acid

C29H27N7O5S — CID 71717019

IUPAC(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)propanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C29H27N7O5S/c1-15-24(42-29(32-15)34-26(38)17-8-4-3-5-9-17)21-13-22(36-35-21)27(39)31-16(2)25(37)33-23(28(40)41)12-18-14-30-20-11-7-6-10-19(18)20/h3-11,13-14,16,23,30H,12H2,1-2H3,(H,31,39)(H,33,37)(H,35,36)(H,40,41)(H,32,34,38)/t16-,23-/m0/s1
InChIKeyDLCJNSXAQJQJCH-HJPURHCSSA-N
MW585.65 g/mol
LogP3.51
Rot. Bonds10

About (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)propanoic acid

(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)propanoic acid (PubChem CID 71717019) has the molecular formula C29H27N7O5S and a molecular weight of 585.65 g/mol. Its IUPAC name is (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)propanoic acid.

Molecular Properties

Compound Name(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)propanoic acid
PubChem CID71717019
Molecular FormulaC29H27N7O5S
Molecular Weight585.65 g/mol
Exact Mass585.18
IUPAC Name(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)propanoic acid
SMILESCc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C29H27N7O5S/c1-15-24(42-29(32-15)34-26(38)17-8-4-3-5-9-17)21-13-22(36-35-21)27(39)31-16(2)25(37)33-23(28(40)41)12-18-14-30-20-11-7-6-10-19(18)20/h3-11,13-14,16,23,30H,12H2,1-2H3,(H,31,39)(H,33,37)(H,35,36)(H,40,41)(H,32,34,38)/t16-,23-/m0/s1
InChIKeyDLCJNSXAQJQJCH-HJPURHCSSA-N
XLogP3.51
TPSA181.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)propanoic acid?
The IUPAC name of (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)propanoic acid (CID 71717019) is (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)propanoic acid.
What is the SMILES notation for (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)propanoic acid?
The canonical SMILES for (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)propanoic acid is Cc1nc(NC(=O)c2ccccc2)sc1-c1cc(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1.
What is the InChIKey of (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)propanoic acid?
The InChIKey is DLCJNSXAQJQJCH-HJPURHCSSA-N. The full InChI is InChI=1S/C29H27N7O5S/c1-15-24(42-29(32-15)34-26(38)17-8-4-3-5-9-17)21-13-22(36-35-21)27(39)31-16(2)25(37)33-23(28(40)41)12-18-14-30-20-11-7-6-10-19(18)20/h3-11,13-14,16,23,30H,12H2,1-2H3,(H,31,39)(H,33,37)(H,35,36)(H,40,41)(H,32,34,38)/t16-,23-/m0/s1.
What are the key properties of (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)propanoic acid?
(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)propanoic acid has a molecular weight of 585.65 g/mol, XLogP of 3.51, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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)propanoic acid is sourced from PubChem (CID 71717019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).