5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

C37H39N5O4S — CID 54586633

IUPAC5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)cc12
InChIInChI=1S/C37H39N5O4S/c1-22-27-20-25(13-15-30(27)47-33(22)35(44)45)40-36(46)37(16-8-17-38-21-37)41-34(43)24-12-14-26-29(19-24)42(2)32(28-11-6-7-18-39-28)31(26)23-9-4-3-5-10-23/h6-7,11-15,18-20,23,38H,3-5,8-10,16-17,21H2,1-2H3,(H,40,46)(H,41,43)(H,44,45)/t37-/m0/s1
InChIKeyNYRJGBSSTJUMME-QNGWXLTQSA-N
MW649.82 g/mol
LogP7.00
Rot. Bonds7

About 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid

5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 54586633) has the molecular formula C37H39N5O4S and a molecular weight of 649.82 g/mol. Its IUPAC name is 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID54586633
Molecular FormulaC37H39N5O4S
Molecular Weight649.82 g/mol
Exact Mass649.27
IUPAC Name5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)cc12
InChIInChI=1S/C37H39N5O4S/c1-22-27-20-25(13-15-30(27)47-33(22)35(44)45)40-36(46)37(16-8-17-38-21-37)41-34(43)24-12-14-26-29(19-24)42(2)32(28-11-6-7-18-39-28)31(26)23-9-4-3-5-10-23/h6-7,11-15,18-20,23,38H,3-5,8-10,16-17,21H2,1-2H3,(H,40,46)(H,41,43)(H,44,45)/t37-/m0/s1
InChIKeyNYRJGBSSTJUMME-QNGWXLTQSA-N
XLogP7.00
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid (CID 54586633) is 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)cc12.
What is the InChIKey of 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is NYRJGBSSTJUMME-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H39N5O4S/c1-22-27-20-25(13-15-30(27)47-33(22)35(44)45)40-36(46)37(16-8-17-38-21-37)41-34(43)24-12-14-26-29(19-24)42(2)32(28-11-6-7-18-39-28)31(26)23-9-4-3-5-10-23/h6-7,11-15,18-20,23,38H,3-5,8-10,16-17,21H2,1-2H3,(H,40,46)(H,41,43)(H,44,45)/t37-/m0/s1.
What are the key properties of 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid?
5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 649.82 g/mol, XLogP of 7.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 54586633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).