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

C33H34N2O6 — CID 58826579

IUPAC(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc21
InChIInChI=1S/C33H34N2O6/c1-40-24-12-14-26-29(19-24)41-16-15-35-28-18-22(9-13-25(28)30(31(26)35)21-5-3-2-4-6-21)32(37)34-27(33(38)39)17-20-7-10-23(36)11-8-20/h7-14,18-19,21,27,36H,2-6,15-17H2,1H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKeyFPGUQRRJGQTAJO-MHZLTWQESA-N
MW554.64 g/mol
LogP5.89
Rot. Bonds7

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

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 58826579) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 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-hydroxyphenyl)propanoic 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-hydroxyphenyl)propanoic acid
PubChem CID58826579
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)cc21
InChIInChI=1S/C33H34N2O6/c1-40-24-12-14-26-29(19-24)41-16-15-35-28-18-22(9-13-25(28)30(31(26)35)21-5-3-2-4-6-21)32(37)34-27(33(38)39)17-20-7-10-23(36)11-8-20/h7-14,18-19,21,27,36H,2-6,15-17H2,1H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKeyFPGUQRRJGQTAJO-MHZLTWQESA-N
XLogP5.89
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 66795393
(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
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 (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-(4-hydroxyphenyl)butanoate
CID 66795168
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-[(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
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
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
(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
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

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-hydroxyphenyl)propanoic 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-hydroxyphenyl)propanoic acid (CID 58826579) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic 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-hydroxyphenyl)propanoic 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-hydroxyphenyl)propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(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-hydroxyphenyl)propanoic acid?
The InChIKey is FPGUQRRJGQTAJO-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N2O6/c1-40-24-12-14-26-29(19-24)41-16-15-35-28-18-22(9-13-25(28)30(31(26)35)21-5-3-2-4-6-21)32(37)34-27(33(38)39)17-20-7-10-23(36)11-8-20/h7-14,18-19,21,27,36H,2-6,15-17H2,1H3,(H,34,37)(H,38,39)/t27-/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-hydroxyphenyl)propanoic acid?
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 554.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 58826579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).