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

C38H40N4O5 — CID 11714324

IUPAC(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)c(OC5CCC5)c4)CCC3)cc21
InChIInChI=1S/C38H40N4O5/c1-42-31-22-26(14-17-29(31)34(25-8-2-3-9-25)35(42)30-12-4-5-21-39-30)36(45)41-38(19-7-20-38)37(46)40-27-16-13-24(15-18-33(43)44)32(23-27)47-28-10-6-11-28/h4-5,12-18,21-23,25,28H,2-3,6-11,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-15+
InChIKeyRTJXCDFTKRDDJD-OBGWFSINSA-N
MW632.76 g/mol
LogP7.22
Rot. Bonds10

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

(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11714324) has the molecular formula C38H40N4O5 and a molecular weight of 632.76 g/mol. Its IUPAC name is (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID11714324
Molecular FormulaC38H40N4O5
Molecular Weight632.76 g/mol
Exact Mass632.30
IUPAC Name(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)c(OC5CCC5)c4)CCC3)cc21
InChIInChI=1S/C38H40N4O5/c1-42-31-22-26(14-17-29(31)34(25-8-2-3-9-25)35(42)30-12-4-5-21-39-30)36(45)41-38(19-7-20-38)37(46)40-27-16-13-24(15-18-33(43)44)32(23-27)47-28-10-6-11-28/h4-5,12-18,21-23,25,28H,2-3,6-11,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-15+
InChIKeyRTJXCDFTKRDDJD-OBGWFSINSA-N
XLogP7.22
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 57.22
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-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 11714324) is (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)c(OC5CCC5)c4)CCC3)cc21.
What is the InChIKey of (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RTJXCDFTKRDDJD-OBGWFSINSA-N. The full InChI is InChI=1S/C38H40N4O5/c1-42-31-22-26(14-17-29(31)34(25-8-2-3-9-25)35(42)30-12-4-5-21-39-30)36(45)41-38(19-7-20-38)37(46)40-27-16-13-24(15-18-33(43)44)32(23-27)47-28-10-6-11-28/h4-5,12-18,21-23,25,28H,2-3,6-11,19-20H2,1H3,(H,40,46)(H,41,45)(H,43,44)/b18-15+.
What are the key properties of (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 632.76 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-cyclobutyloxy-4-[[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11714324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).