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

C34H37N3O7S — CID 66795294

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

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid (PubChem CID 66795294) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 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-(methanesulfonamido)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]-3-[4-(methanesulfonamido)phenyl]propanoic acid
• PubChem CID: 66795294
• Molecular Formula: C34H37N3O7S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.24
• IUPAC Name: (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(NS(C)(=O)=O)cc3)C(=O)O)cc21
• InChI: InChI=1S/C34H37N3O7S/c1-43-25-13-15-27-30(20-25)44-17-16-37-29-19-23(10-14-26(29)31(32(27)37)22-6-4-3-5-7-22)33(38)35-28(34(39)40)18-21-8-11-24(12-9-21)36-45(2,41)42/h8-15,19-20,22,28,36H,3-7,16-18H2,1-2H3,(H,35,38)(H,39,40)/t28-/m0/s1
• InChIKey: SCQMWPGKGPIYCN-NDEPHWFRSA-N
• XLogP: 5.55
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)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]-3-[4-(methanesulfonamido)phenyl]propanoic acid (CID 66795294) is (2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)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]-3-[4-(methanesulfonamido)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]-3-[4-(methanesulfonamido)phenyl]propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@H](Cc3ccc(NS(C)(=O)=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-(methanesulfonamido)phenyl]propanoic acid?

The InChIKey is SCQMWPGKGPIYCN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-43-25-13-15-27-30(20-25)44-17-16-37-29-19-23(10-14-26(29)31(32(27)37)22-6-4-3-5-7-22)33(38)35-28(34(39)40)18-21-8-11-24(12-9-21)36-45(2,41)42/h8-15,19-20,22,28,36H,3-7,16-18H2,1-2H3,(H,35,38)(H,39,40)/t28-/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-(methanesulfonamido)phenyl]propanoic acid?

(2S)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid has a molecular weight of 631.75 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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-(methanesulfonamido)phenyl]propanoic acid is sourced from PubChem (CID 66795294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).