methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate

C35H38N2O6 — CID 66795168

IUPACmethyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
InChIInChI=1S/C35H38N2O6/c1-41-26-14-16-28-31(21-26)43-19-18-37-30-20-24(11-15-27(30)32(33(28)37)23-6-4-3-5-7-23)34(39)36-29(35(40)42-2)17-10-22-8-12-25(38)13-9-22/h8-9,11-16,20-21,23,29,38H,3-7,10,17-19H2,1-2H3,(H,36,39)/t29-/m0/s1
InChIKeyCJLBOJUMNFQUGA-LJAQVGFWSA-N
MW582.70 g/mol
LogP6.37
Rot. Bonds8

About methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate

methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate (PubChem CID 66795168) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
PubChem CID66795168
Molecular FormulaC35H38N2O6
Molecular Weight582.70 g/mol
Exact Mass582.27
IUPAC Namemethyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
SMILESCOC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3
InChIInChI=1S/C35H38N2O6/c1-41-26-14-16-28-31(21-26)43-19-18-37-30-20-24(11-15-27(30)32(33(28)37)23-6-4-3-5-7-23)34(39)36-29(35(40)42-2)17-10-22-8-12-25(38)13-9-22/h8-9,11-16,20-21,23,29,38H,3-7,10,17-19H2,1-2H3,(H,36,39)/t29-/m0/s1
InChIKeyCJLBOJUMNFQUGA-LJAQVGFWSA-N
XLogP6.37
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate with MolForge

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Related Compounds

(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]-3-[4-(methoxycarbonylamino)phenyl]propanoate
CID 67315594
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
methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate
CID 23152817
methyl 2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxypiperidin-1-yl)propanoate;hydrochloride
CID 23152816
13-cyclohexyl-N-[(1S)-2-(4-hydroxyphenyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 66795508
(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
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393
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
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
(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
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of 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) is methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate is COC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1cc(OC)ccc1-3.
What is the InChIKey of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate?
The InChIKey is CJLBOJUMNFQUGA-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-41-26-14-16-28-31(21-26)43-19-18-37-30-20-24(11-15-27(30)32(33(28)37)23-6-4-3-5-7-23)34(39)36-29(35(40)42-2)17-10-22-8-12-25(38)13-9-22/h8-9,11-16,20-21,23,29,38H,3-7,10,17-19H2,1-2H3,(H,36,39)/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate?
methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate has a molecular weight of 582.70 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 66795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).