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

C39H41N3O6 — CID 90805374

IUPAC3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C39H41N3O6/c43-32-23-42-31-22-26(15-18-30(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-29(28)36(32)46)37(47)41-39(20-6-7-21-39)38(48)40-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25,32,36,43,46H,1-3,6-9,20-21,23H2,(H,40,48)(H,41,47)(H,44,45)/t32-,36+/m1/s1
InChIKeyJERUPMACPUDAQB-KUFVUHJUSA-N
MW647.77 g/mol
LogP6.54
Rot. Bonds7

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

3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 90805374) has the molecular formula C39H41N3O6 and a molecular weight of 647.77 g/mol. Its IUPAC name is 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID90805374
Molecular FormulaC39H41N3O6
Molecular Weight647.77 g/mol
Exact Mass647.30
IUPAC Name3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C39H41N3O6/c43-32-23-42-31-22-26(15-18-30(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-29(28)36(32)46)37(47)41-39(20-6-7-21-39)38(48)40-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25,32,36,43,46H,1-3,6-9,20-21,23H2,(H,40,48)(H,41,47)(H,44,45)/t32-,36+/m1/s1
InChIKeyJERUPMACPUDAQB-KUFVUHJUSA-N
XLogP6.54
TPSA140.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 56.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 90805374) is 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-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 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-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=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1.
What is the InChIKey of 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is JERUPMACPUDAQB-KUFVUHJUSA-N. The full InChI is InChI=1S/C39H41N3O6/c43-32-23-42-31-22-26(15-18-30(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-29(28)36(32)46)37(47)41-39(20-6-7-21-39)38(48)40-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25,32,36,43,46H,1-3,6-9,20-21,23H2,(H,40,48)(H,41,47)(H,44,45)/t32-,36+/m1/s1.
What are the key properties of 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-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 647.77 g/mol, XLogP of 6.54, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-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 90805374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).