(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid

C38H42N4O5 — CID 11563607

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCC(C)COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C38H42N4O5/c1-24(2)23-47-32-22-28(15-12-25(32)14-17-33(43)44)40-37(46)38(18-8-19-38)41-36(45)27-13-16-29-31(21-27)42(3)35(30-11-6-7-20-39-30)34(29)26-9-4-5-10-26/h6-7,11-17,20-22,24,26H,4-5,8-10,18-19,23H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b17-14+
InChIKeyDJWGUOJYJJOKDI-SAPNQHFASA-N
MW634.78 g/mol
LogP7.32
Rot. Bonds11

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid (PubChem CID 11563607) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid
PubChem CID11563607
Molecular FormulaC38H42N4O5
Molecular Weight634.78 g/mol
Exact Mass634.32
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid
SMILESCC(C)COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C38H42N4O5/c1-24(2)23-47-32-22-28(15-12-25(32)14-17-33(43)44)40-37(46)38(18-8-19-38)41-36(45)27-13-16-29-31(21-27)42(3)35(30-11-6-7-20-39-30)34(29)26-9-4-5-10-26/h6-7,11-17,20-22,24,26H,4-5,8-10,18-19,23H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b17-14+
InChIKeyDJWGUOJYJJOKDI-SAPNQHFASA-N
XLogP7.32
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid (CID 11563607) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid is CC(C)COc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid?
The InChIKey is DJWGUOJYJJOKDI-SAPNQHFASA-N. The full InChI is InChI=1S/C38H42N4O5/c1-24(2)23-47-32-22-28(15-12-25(32)14-17-33(43)44)40-37(46)38(18-8-19-38)41-36(45)27-13-16-29-31(21-27)42(3)35(30-11-6-7-20-39-30)34(29)26-9-4-5-10-26/h6-7,11-17,20-22,24,26H,4-5,8-10,18-19,23H2,1-3H3,(H,40,46)(H,41,45)(H,43,44)/b17-14+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid has a molecular weight of 634.78 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-(2-methylpropoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 11563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).