(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

C35H39N3O7S — CID 66795518

IUPAC(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
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)O)cc21
InChIInChI=1S/C35H39N3O7S/c1-35(34(40)41,21-22-9-12-25(13-10-22)37-46(3,42)43)36-33(39)24-11-15-27-29(19-24)38-17-18-45-30-20-26(44-2)14-16-28(30)32(38)31(27)23-7-5-4-6-8-23/h9-16,19-20,23,37H,4-8,17-18,21H2,1-3H3,(H,36,39)(H,40,41)/t35-/m0/s1
InChIKeyYBFXOCCRUWJCHK-DHUJRADRSA-N
MW645.78 g/mol
LogP5.94
Rot. Bonds9

About (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

(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 (PubChem CID 66795518) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66795518
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Name(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
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)O)cc21
InChIInChI=1S/C35H39N3O7S/c1-35(34(40)41,21-22-9-12-25(13-10-22)37-46(3,42)43)36-33(39)24-11-15-27-29(19-24)38-17-18-45-30-20-26(44-2)14-16-28(30)32(38)31(27)23-7-5-4-6-8-23/h9-16,19-20,23,37H,4-8,17-18,21H2,1-3H3,(H,36,39)(H,40,41)/t35-/m0/s1
InChIKeyYBFXOCCRUWJCHK-DHUJRADRSA-N
XLogP5.94
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 66795294
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
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
(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
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
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
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
13-cyclohexyl-N-[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 66795411
ethyl 4-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-pyrrol-4-yl]benzoate
CID 123842179
13-cyclohexyl-3-methoxy-N-[2-[5-(4-methylpiperazine-1-carbonyl)-3H-indol-2-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 123624506
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)O)cc21.
What is the InChIKey of (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?
The InChIKey is YBFXOCCRUWJCHK-DHUJRADRSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-35(34(40)41,21-22-9-12-25(13-10-22)37-46(3,42)43)36-33(39)24-11-15-27-29(19-24)38-17-18-45-30-20-26(44-2)14-16-28(30)32(38)31(27)23-7-5-4-6-8-23/h9-16,19-20,23,37H,4-8,17-18,21H2,1-3H3,(H,36,39)(H,40,41)/t35-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.78 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66795518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).