2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid

C39H42N4O5 — CID 23152348

IUPAC2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(C(C)(C)C(=O)O)cc5[nH]4)CCC3)cc21
InChIInChI=1S/C39H42N4O5/c1-38(2,37(45)46)25-11-15-29-30(21-25)41-36(40-29)39(16-7-17-39)42-35(44)24-10-13-27-31(20-24)43-18-19-48-32-22-26(47-3)12-14-28(32)34(43)33(27)23-8-5-4-6-9-23/h10-15,20-23H,4-9,16-19H2,1-3H3,(H,40,41)(H,42,44)(H,45,46)
InChIKeyVGYQGQXZCUIYGP-UHFFFAOYSA-N
MW646.79 g/mol
LogP7.80
Rot. Bonds7

About 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid

2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid (PubChem CID 23152348) has the molecular formula C39H42N4O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid
PubChem CID23152348
Molecular FormulaC39H42N4O5
Molecular Weight646.79 g/mol
Exact Mass646.32
IUPAC Name2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(C(C)(C)C(=O)O)cc5[nH]4)CCC3)cc21
InChIInChI=1S/C39H42N4O5/c1-38(2,37(45)46)25-11-15-29-30(21-25)41-36(40-29)39(16-7-17-39)42-35(44)24-10-13-27-31(20-24)43-18-19-48-32-22-26(47-3)12-14-28(32)34(43)33(27)23-8-5-4-6-9-23/h10-15,20-23H,4-9,16-19H2,1-3H3,(H,40,41)(H,42,44)(H,45,46)
InChIKeyVGYQGQXZCUIYGP-UHFFFAOYSA-N
XLogP7.80
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 57.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid (CID 23152348) is 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(c4nc5ccc(C(C)(C)C(=O)O)cc5[nH]4)CCC3)cc21.
What is the InChIKey of 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid?
The InChIKey is VGYQGQXZCUIYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O5/c1-38(2,37(45)46)25-11-15-29-30(21-25)41-36(40-29)39(16-7-17-39)42-35(44)24-10-13-27-31(20-24)43-18-19-48-32-22-26(47-3)12-14-28(32)34(43)33(27)23-8-5-4-6-9-23/h10-15,20-23H,4-9,16-19H2,1-3H3,(H,40,41)(H,42,44)(H,45,46).
What are the key properties of 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid?
2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid has a molecular weight of 646.79 g/mol, XLogP of 7.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 23152348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).