(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

C37H39N3O5 — CID 11534533

IUPAC(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H39N3O5/c1-3-45-31-23-28(17-14-24(31)16-19-32(41)42)38-36(44)37(20-9-21-37)39-35(43)27-15-18-29-30(22-27)40(2)34(26-12-5-4-6-13-26)33(29)25-10-7-8-11-25/h4-6,12-19,22-23,25H,3,7-11,20-21H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b19-16+
InChIKeyNVQGSWNVCJNWAH-KNTRCKAVSA-N
MW605.74 g/mol
LogP7.29
Rot. Bonds10

About (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (PubChem CID 11534533) has the molecular formula C37H39N3O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
PubChem CID11534533
Molecular FormulaC37H39N3O5
Molecular Weight605.74 g/mol
Exact Mass605.29
IUPAC Name(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIInChI=1S/C37H39N3O5/c1-3-45-31-23-28(17-14-24(31)16-19-32(41)42)38-36(44)37(20-9-21-37)39-35(43)27-15-18-29-30(22-27)40(2)34(26-12-5-4-6-13-26)33(29)25-10-7-8-11-25/h4-6,12-19,22-23,25H,3,7-11,20-21H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b19-16+
InChIKeyNVQGSWNVCJNWAH-KNTRCKAVSA-N
XLogP7.29
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid (CID 11534533) is (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccc5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is NVQGSWNVCJNWAH-KNTRCKAVSA-N. The full InChI is InChI=1S/C37H39N3O5/c1-3-45-31-23-28(17-14-24(31)16-19-32(41)42)38-36(44)37(20-9-21-37)39-35(43)27-15-18-29-30(22-27)40(2)34(26-12-5-4-6-13-26)33(29)25-10-7-8-11-25/h4-6,12-19,22-23,25H,3,7-11,20-21H2,1-2H3,(H,38,44)(H,39,43)(H,41,42)/b19-16+.
What are the key properties of (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 605.74 g/mol, XLogP of 7.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-phenylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]-2-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11534533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).