2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid

C39H43N3O6 — CID 23152502

IUPAC2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(C)(C)C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C39H43N3O6/c1-38(2,37(45)46)26-11-13-27(14-12-26)40-36(44)39(18-7-19-39)41-35(43)25-10-16-29-31(22-25)42-20-21-48-32-23-28(47-3)15-17-30(32)34(42)33(29)24-8-5-4-6-9-24/h10-17,22-24H,4-9,18-21H2,1-3H3,(H,40,44)(H,41,43)(H,45,46)
InChIKeyAYHDHXDWFWMQRQ-UHFFFAOYSA-N
MW649.79 g/mol
LogP7.41
Rot. Bonds8

About 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid

2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 23152502) has the molecular formula C39H43N3O6 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID23152502
Molecular FormulaC39H43N3O6
Molecular Weight649.79 g/mol
Exact Mass649.32
IUPAC Name2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(C)(C)C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C39H43N3O6/c1-38(2,37(45)46)26-11-13-27(14-12-26)40-36(44)39(18-7-19-39)41-35(43)25-10-16-29-31(22-25)42-20-21-48-32-23-28(47-3)15-17-30(32)34(42)33(29)24-8-5-4-6-9-24/h10-17,22-24H,4-9,18-21H2,1-3H3,(H,40,44)(H,41,43)(H,45,46)
InChIKeyAYHDHXDWFWMQRQ-UHFFFAOYSA-N
XLogP7.41
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795491
3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66795415
4-[[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]amino]benzoic acid
CID 23152312
(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
CID 66795179
(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 23152756
4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
CID 123695688
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate
CID 67315594
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]-2-methylpropanoic acid
CID 66795518
13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152463
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 58826579
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 66795168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid (CID 23152502) is 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(C(C)(C)C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is AYHDHXDWFWMQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O6/c1-38(2,37(45)46)26-11-13-27(14-12-26)40-36(44)39(18-7-19-39)41-35(43)25-10-16-29-31(22-25)42-20-21-48-32-23-28(47-3)15-17-30(32)34(42)33(29)24-8-5-4-6-9-24/h10-17,22-24H,4-9,18-21H2,1-3H3,(H,40,44)(H,41,43)(H,45,46).
What are the key properties of 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid?
2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 649.79 g/mol, XLogP of 7.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 23152502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).