3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid

C34H38N4O4 — CID 54585607

IUPAC3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
InChIInChI=1S/C34H38N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-13,15-18,20-21,23H,4-6,9-10,14,19H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)
InChIKeyRQQAEWKUVMYDDB-UHFFFAOYSA-N
MW566.70 g/mol
LogP6.45
Rot. Bonds9

About 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid

3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid (PubChem CID 54585607) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid
PubChem CID54585607
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
InChIInChI=1S/C34H38N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-13,15-18,20-21,23H,4-6,9-10,14,19H2,1-3H3,(H,36,42)(H,37,41)(H,39,40)
InChIKeyRQQAEWKUVMYDDB-UHFFFAOYSA-N
XLogP6.45
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid (CID 54585607) is 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(CCC(=O)O)cc3)cc21.
What is the InChIKey of 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid?
The InChIKey is RQQAEWKUVMYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(2,33(42)36-25-16-12-22(13-17-25)14-19-29(39)40)37-32(41)24-15-18-26-28(21-24)38(3)31(27-11-7-8-20-35-27)30(26)23-9-5-4-6-10-23/h7-8,11-13,15-18,20-21,23H,4-6,9-10,14,19H2,1-3H3,(H,36,42)(H,37,41)(H,39,40).
What are the key properties of 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid?
3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 54585607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).