5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

C38H37N5O4 — CID 71462803

IUPAC5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-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(-c5cccc6cccnc56)n(C)c4c3)ccc21
InChIInChI=1S/C38H37N5O4/c1-38(2,37(47)40-26-15-17-29-25(19-26)21-31(36(45)46)42(29)3)41-35(44)24-14-16-27-30(20-24)43(4)34(32(27)22-9-5-6-10-22)28-13-7-11-23-12-8-18-39-33(23)28/h7-8,11-22H,5-6,9-10H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyCKXPHHMSDDZCGY-UHFFFAOYSA-N
MW627.75 g/mol
LogP7.39
Rot. Bonds7

About 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid

5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71462803) has the molecular formula C38H37N5O4 and a molecular weight of 627.75 g/mol. Its IUPAC name is 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71462803
Molecular FormulaC38H37N5O4
Molecular Weight627.75 g/mol
Exact Mass627.28
IUPAC Name5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-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(-c5cccc6cccnc56)n(C)c4c3)ccc21
InChIInChI=1S/C38H37N5O4/c1-38(2,37(47)40-26-15-17-29-25(19-26)21-31(36(45)46)42(29)3)41-35(44)24-14-16-27-30(20-24)43(4)34(32(27)22-9-5-6-10-22)28-13-7-11-23-12-8-18-39-33(23)28/h7-8,11-22H,5-6,9-10H2,1-4H3,(H,40,47)(H,41,44)(H,45,46)
InChIKeyCKXPHHMSDDZCGY-UHFFFAOYSA-N
XLogP7.39
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 57.39
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-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid (CID 71462803) is 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-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-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-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(-c5cccc6cccnc56)n(C)c4c3)ccc21.
What is the InChIKey of 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is CKXPHHMSDDZCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O4/c1-38(2,37(47)40-26-15-17-29-25(19-26)21-31(36(45)46)42(29)3)41-35(44)24-14-16-27-30(20-24)43(4)34(32(27)22-9-5-6-10-22)28-13-7-11-23-12-8-18-39-33(23)28/h7-8,11-22H,5-6,9-10H2,1-4H3,(H,40,47)(H,41,44)(H,45,46).
What are the key properties of 5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid?
5-[[2-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 627.75 g/mol, XLogP of 7.39, 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-quinolin-8-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71462803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).