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

C36H39N3O7 — CID 67315594

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

methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate (PubChem CID 67315594) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 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]-3-[4-(methoxycarbonylamino)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate
• PubChem CID: 67315594
• Molecular Formula: C36H39N3O7
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.28
• IUPAC Name: methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate
• SMILES: COC(=O)Nc1ccc(C[C@H](NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2cc(OC)ccc2-4)C(=O)OC)cc1
• InChI: InChI=1S/C36H39N3O7/c1-43-26-14-16-28-31(21-26)46-18-17-39-30-20-24(11-15-27(30)32(33(28)39)23-7-5-4-6-8-23)34(40)38-29(35(41)44-2)19-22-9-12-25(13-10-22)37-36(42)45-3/h9-16,20-21,23,29H,4-8,17-19H2,1-3H3,(H,37,42)(H,38,40)/t29-/m0/s1
• InChIKey: RTGHCIPGBDVAQH-LJAQVGFWSA-N
• XLogP: 6.45
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3-[4-(methoxycarbonylamino)phenyl]propanoate?

The IUPAC name of 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) is methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate.

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]-3-[4-(methoxycarbonylamino)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate is COC(=O)Nc1ccc(C[C@H](NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2cc(OC)ccc2-4)C(=O)OC)cc1.

What is the InChIKey of methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate?

The InChIKey is RTGHCIPGBDVAQH-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-43-26-14-16-28-31(21-26)46-18-17-39-30-20-24(11-15-27(30)32(33(28)39)23-7-5-4-6-8-23)34(40)38-29(35(41)44-2)19-22-9-12-25(13-10-22)37-36(42)45-3/h9-16,20-21,23,29H,4-8,17-19H2,1-3H3,(H,37,42)(H,38,40)/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]-3-[4-(methoxycarbonylamino)phenyl]propanoate?

methyl (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methoxycarbonylamino)phenyl]propanoate has a molecular weight of 625.72 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-[4-(methoxycarbonylamino)phenyl]propanoate is sourced from PubChem (CID 67315594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).