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

C37H40N6O4 — CID 54582740

IUPAC5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)ccc21
InChIInChI=1S/C37H40N6O4/c1-42-29-15-13-26(19-25(29)21-31(42)35(45)46)40-36(47)37(16-8-17-38-22-37)41-34(44)24-12-14-27-30(20-24)43(2)33(28-11-6-7-18-39-28)32(27)23-9-4-3-5-10-23/h6-7,11-15,18-21,23,38H,3-5,8-10,16-17,22H2,1-2H3,(H,40,47)(H,41,44)(H,45,46)/t37-/m0/s1
InChIKeyCDWWZLZDMXTRFJ-QNGWXLTQSA-N
MW632.77 g/mol
LogP5.97
Rot. Bonds7

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

5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 54582740) has the molecular formula C37H40N6O4 and a molecular weight of 632.77 g/mol. Its IUPAC name is 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID54582740
Molecular FormulaC37H40N6O4
Molecular Weight632.77 g/mol
Exact Mass632.31
IUPAC Name5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)ccc21
InChIInChI=1S/C37H40N6O4/c1-42-29-15-13-26(19-25(29)21-31(42)35(45)46)40-36(47)37(16-8-17-38-22-37)41-34(44)24-12-14-27-30(20-24)43(2)33(28-11-6-7-18-39-28)32(27)23-9-4-3-5-10-23/h6-7,11-15,18-21,23,38H,3-5,8-10,16-17,22H2,1-2H3,(H,40,47)(H,41,44)(H,45,46)/t37-/m0/s1
InChIKeyCDWWZLZDMXTRFJ-QNGWXLTQSA-N
XLogP5.97
TPSA130.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.97
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]-1-methylindole-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]-1-methylindole-2-carboxylic acid (CID 54582740) is 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-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]-1-methylindole-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]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)[C@]3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccccn6)n(C)c5c4)CCCNC3)ccc21.
What is the InChIKey of 5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is CDWWZLZDMXTRFJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-42-29-15-13-26(19-25(29)21-31(42)35(45)46)40-36(47)37(16-8-17-38-22-37)41-34(44)24-12-14-27-30(20-24)43(2)33(28-11-6-7-18-39-28)32(27)23-9-4-3-5-10-23/h6-7,11-15,18-21,23,38H,3-5,8-10,16-17,22H2,1-2H3,(H,40,47)(H,41,44)(H,45,46)/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]-1-methylindole-2-carboxylic acid?
5-[[(3S)-3-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]piperidine-3-carbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 632.77 g/mol, XLogP of 5.97, 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]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 54582740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).