5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

C34H34N6O4 — CID 71461066

IUPAC5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C34H34N6O4/c1-39-25-12-10-23(17-22(25)19-27(39)32(42)43)37-33(44)34(13-5-14-34)38-31(41)21-9-11-24-26(18-21)40(2)29(30-35-15-6-16-36-30)28(24)20-7-3-4-8-20/h6,9-12,15-20H,3-5,7-8,13-14H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyLNWVNQJUZNBBPT-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.77
Rot. Bonds7

About 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 71461066) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID71461066
Molecular FormulaC34H34N6O4
Molecular Weight590.68 g/mol
Exact Mass590.26
IUPAC Name5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)ccc21
InChIInChI=1S/C34H34N6O4/c1-39-25-12-10-23(17-22(25)19-27(39)32(42)43)37-33(44)34(13-5-14-34)38-31(41)21-9-11-24-26(18-21)40(2)29(30-35-15-6-16-36-30)28(24)20-7-3-4-8-20/h6,9-12,15-20H,3-5,7-8,13-14H2,1-2H3,(H,37,44)(H,38,41)(H,42,43)
InChIKeyLNWVNQJUZNBBPT-UHFFFAOYSA-N
XLogP5.77
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid with MolForge

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Related Compounds

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CID 56948249
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CID 44293817
US8785489, 4-{[({5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 135887081
US8785489, 4-{[({4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
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1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293815
5-[[(3S)-3-[[3-cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]piperidine-3-carbonyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54582740
(E)-3-[4-[[2-[[2-(2-aminopyrimidin-5-yl)-3-cyclohexyl-1-methyl-indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54582771
4-[[1-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]benzoic acid
CID 54585638
5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54586606
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyrimidin-5-yl-indole-6-carbonyl)amino]-2-methyl-propanoyl]amino]phenyl]prop-2-enoic acid
CID 54586663
5-[[1-[(3-Cyclopentyl-1-methyl-2-pyridin-4-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450258
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
CID 71452066

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid (CID 71461066) is 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncccn6)n(C)c5c4)CCC3)ccc21.
What is the InChIKey of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is LNWVNQJUZNBBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c1-39-25-12-10-23(17-22(25)19-27(39)32(42)43)37-33(44)34(13-5-14-34)38-31(41)21-9-11-24-26(18-21)40(2)29(30-35-15-6-16-36-30)28(24)20-7-3-4-8-20/h6,9-12,15-20H,3-5,7-8,13-14H2,1-2H3,(H,37,44)(H,38,41)(H,42,43).
What are the key properties of 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 590.68 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-cyclopentyl-1-methyl-2-pyrimidin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71461066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).