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

C33H34N2O5 — CID 66795393

IUPAC(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)C(=O)O)cc1
InChIInChI=1S/C33H34N2O5/c1-39-24-14-11-21(12-15-24)19-27(33(37)38)34-32(36)23-13-16-25-28(20-23)35-17-18-40-29-10-6-5-9-26(29)31(35)30(25)22-7-3-2-4-8-22/h5-6,9-16,20,22,27H,2-4,7-8,17-19H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyGCHRQLYQLPOQML-MHZLTWQESA-N
MW538.64 g/mol
LogP6.18
Rot. Bonds7

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

(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 66795393) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID66795393
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)C(=O)O)cc1
InChIInChI=1S/C33H34N2O5/c1-39-24-14-11-21(12-15-24)19-27(33(37)38)34-32(36)23-13-16-25-28(20-23)35-17-18-40-29-10-6-5-9-26(29)31(35)30(25)22-7-3-2-4-8-22/h5-6,9-16,20,22,27H,2-4,7-8,17-19H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1
InChIKeyGCHRQLYQLPOQML-MHZLTWQESA-N
XLogP6.18
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid 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
(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
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
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
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
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid (CID 66795393) is (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is GCHRQLYQLPOQML-MHZLTWQESA-N. The full InChI is InChI=1S/C33H34N2O5/c1-39-24-14-11-21(12-15-24)19-27(33(37)38)34-32(36)23-13-16-25-28(20-23)35-17-18-40-29-10-6-5-9-26(29)31(35)30(25)22-7-3-2-4-8-22/h5-6,9-16,20,22,27H,2-4,7-8,17-19H2,1H3,(H,34,36)(H,37,38)/t27-/m0/s1.
What are the key properties of (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 66795393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).