2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid

C33H31N7O4S — CID 67641433

IUPAC2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(N[C@@H](CSc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccccn2)c2ccccn2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H31N7O4S/c41-30(27-20-22-8-1-2-10-24(22)37-27)38-28(21-45-31-23(33(43)44)9-7-15-36-31)32(42)40-18-16-39(17-19-40)29(25-11-3-5-13-34-25)26-12-4-6-14-35-26/h1-15,20,28-29,37H,16-19,21H2,(H,38,41)(H,43,44)/t28-/m0/s1
InChIKeyWWRNATAEUMCJAQ-NDEPHWFRSA-N
MW621.72 g/mol
LogP3.88
Rot. Bonds10

About 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid

2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 67641433) has the molecular formula C33H31N7O4S and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
PubChem CID67641433
Molecular FormulaC33H31N7O4S
Molecular Weight621.72 g/mol
Exact Mass621.22
IUPAC Name2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(N[C@@H](CSc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccccn2)c2ccccn2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H31N7O4S/c41-30(27-20-22-8-1-2-10-24(22)37-27)38-28(21-45-31-23(33(43)44)9-7-15-36-31)32(42)40-18-16-39(17-19-40)29(25-11-3-5-13-34-25)26-12-4-6-14-35-26/h1-15,20,28-29,37H,16-19,21H2,(H,38,41)(H,43,44)/t28-/m0/s1
InChIKeyWWRNATAEUMCJAQ-NDEPHWFRSA-N
XLogP3.88
TPSA144.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

methyl 2-[(2R)-3-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpyridine-3-carboxylate
CID 67641487
1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid
CID 22882051
(4-benzhydrylpiperazin-1-yl)-(1H-indol-2-yl)methanone
CID 4231166
N-[(2S)-1-[[(2S,3R)-1-amino-1-oxo-3-pyridin-2-ylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 169194222
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
2-(1H-indole-2-carbonyl)pyridine-3-carboxylic acid
CID 14398692
5-fluoro-N-(1-pyridin-2-ylethyl)-1H-indole-2-carboxamide
CID 42947302
N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]-1H-indole-2-carboxamide
CID 6722885
5-amino-N-(1-pyridin-2-ylethyl)-1H-indole-2-carboxamide
CID 63117840
N-[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 5171439
N-[(2S)-1-[(2S)-2-benzyl-4-methyl-3-oxopiperazin-1-yl]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1H-indole-2-carboxamide
CID 139757454
N-[1-(1-methylimidazol-2-yl)-2-phenylethyl]-1H-indole-2-carboxamide
CID 54006478

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid (CID 67641433) is 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid is O=C(N[C@@H](CSc1ncccc1C(=O)O)C(=O)N1CCN(C(c2ccccn2)c2ccccn2)CC1)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is WWRNATAEUMCJAQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H31N7O4S/c41-30(27-20-22-8-1-2-10-24(22)37-27)38-28(21-45-31-23(33(43)44)9-7-15-36-31)32(42)40-18-16-39(17-19-40)29(25-11-3-5-13-34-25)26-12-4-6-14-35-26/h1-15,20,28-29,37H,16-19,21H2,(H,38,41)(H,43,44)/t28-/m0/s1.
What are the key properties of 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid?
2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 621.72 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-2-(1H-indole-2-carbonylamino)-3-oxopropyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 67641433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).