(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

C39H41N3O4 — CID 11563488

IUPAC(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C39H41N3O4/c43-34(44)21-16-26-14-18-30(19-15-26)40-38(46)39(22-6-7-23-39)41-37(45)29-17-20-32-33(25-29)42-24-8-12-27-9-4-5-13-31(27)36(42)35(32)28-10-2-1-3-11-28/h4-5,9,13-21,25,28H,1-3,6-8,10-12,22-24H2,(H,40,46)(H,41,45)(H,43,44)/b21-16+
InChIKeyRQNHTGLJEAVRAO-LTGZKZEYSA-N
MW615.77 g/mol
LogP8.08
Rot. Bonds7

About (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 11563488) has the molecular formula C39H41N3O4 and a molecular weight of 615.77 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID11563488
Molecular FormulaC39H41N3O4
Molecular Weight615.77 g/mol
Exact Mass615.31
IUPAC Name(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C39H41N3O4/c43-34(44)21-16-26-14-18-30(19-15-26)40-38(46)39(22-6-7-23-39)41-37(45)29-17-20-32-33(25-29)42-24-8-12-27-9-4-5-13-31(27)36(42)35(32)28-10-2-1-3-11-28/h4-5,9,13-21,25,28H,1-3,6-8,10-12,22-24H2,(H,40,46)(H,41,45)(H,43,44)/b21-16+
InChIKeyRQNHTGLJEAVRAO-LTGZKZEYSA-N
XLogP8.08
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 11563488) is (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1.
What is the InChIKey of (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is RQNHTGLJEAVRAO-LTGZKZEYSA-N. The full InChI is InChI=1S/C39H41N3O4/c43-34(44)21-16-26-14-18-30(19-15-26)40-38(46)39(22-6-7-23-39)41-37(45)29-17-20-32-33(25-29)42-24-8-12-27-9-4-5-13-31(27)36(42)35(32)28-10-2-1-3-11-28/h4-5,9,13-21,25,28H,1-3,6-8,10-12,22-24H2,(H,40,46)(H,41,45)(H,43,44)/b21-16+.
What are the key properties of (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 615.77 g/mol, XLogP of 8.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 11563488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).