5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

C34H35N5O4 — CID 71462802

IUPAC5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccncc5)n(C)c4c3)ccc21
InChIInChI=1S/C34H35N5O4/c1-34(2,33(43)36-24-10-12-26-23(17-24)19-28(32(41)42)38(26)3)37-31(40)22-9-11-25-27(18-22)39(4)30(21-13-15-35-16-14-21)29(25)20-7-5-6-8-20/h9-20H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyPRRYVACXECGKKR-UHFFFAOYSA-N
MW577.69 g/mol
LogP6.23
Rot. Bonds7

About 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462802) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462802
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Name5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccncc5)n(C)c4c3)ccc21
InChIInChI=1S/C34H35N5O4/c1-34(2,33(43)36-24-10-12-26-23(17-24)19-28(32(41)42)38(26)3)37-31(40)22-9-11-25-27(18-22)39(4)30(21-13-15-35-16-14-21)29(25)20-7-5-6-8-20/h9-20H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
InChIKeyPRRYVACXECGKKR-UHFFFAOYSA-N
XLogP6.23
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462802) is 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C(C)(C)NC(=O)c3ccc4c(C5CCCC5)c(-c5ccncc5)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is PRRYVACXECGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-34(2,33(43)36-24-10-12-26-23(17-24)19-28(32(41)42)38(26)3)37-31(40)22-9-11-25-27(18-22)39(4)30(21-13-15-35-16-14-21)29(25)20-7-5-6-8-20/h9-20H,5-8H2,1-4H3,(H,36,43)(H,37,40)(H,41,42).
What are the key properties of 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 577.69 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3-cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).