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

C35H35F3N2O5 — CID 66795205

IUPAC(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc21
InChIInChI=1S/C35H35F3N2O5/c1-34(33(42)43,20-21-7-6-10-24(17-21)35(36,37)38)39-32(41)23-11-13-26-28(18-23)40-15-16-45-29-19-25(44-2)12-14-27(29)31(40)30(26)22-8-4-3-5-9-22/h6-7,10-14,17-19,22H,3-5,8-9,15-16,20H2,1-2H3,(H,39,41)(H,42,43)/t34-/m0/s1
InChIKeyVXFKYCHVFWUGCP-UMSFTDKQSA-N
MW620.67 g/mol
LogP7.59
Rot. Bonds7

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

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 66795205) has the molecular formula C35H35F3N2O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID66795205
Molecular FormulaC35H35F3N2O5
Molecular Weight620.67 g/mol
Exact Mass620.25
IUPAC Name(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3cccc(C(F)(F)F)c3)C(=O)O)cc21
InChIInChI=1S/C35H35F3N2O5/c1-34(33(42)43,20-21-7-6-10-24(17-21)35(36,37)38)39-32(41)23-11-13-26-28(18-23)40-15-16-45-29-19-25(44-2)12-14-27(29)31(40)30(26)22-8-4-3-5-9-22/h6-7,10-14,17-19,22H,3-5,8-9,15-16,20H2,1-2H3,(H,39,41)(H,42,43)/t34-/m0/s1
InChIKeyVXFKYCHVFWUGCP-UMSFTDKQSA-N
XLogP7.59
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 66795205) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]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]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3cccc(C(F)(F)F)c3)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]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is VXFKYCHVFWUGCP-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H35F3N2O5/c1-34(33(42)43,20-21-7-6-10-24(17-21)35(36,37)38)39-32(41)23-11-13-26-28(18-23)40-15-16-45-29-19-25(44-2)12-14-27(29)31(40)30(26)22-8-4-3-5-9-22/h6-7,10-14,17-19,22H,3-5,8-9,15-16,20H2,1-2H3,(H,39,41)(H,42,43)/t34-/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]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 620.67 g/mol, XLogP of 7.59, 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-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 66795205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).