(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C41H42ClN7O6 — CID 135148604

About (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135148604) has the molecular formula C41H42ClN7O6 and a molecular weight of 764.28 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 135148604
• Molecular Formula: C41H42ClN7O6
• Molecular Weight: 764.28 g/mol
• Exact Mass: 763.29
• IUPAC Name: (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
• InChI: InChI=1S/C41H42ClN7O6/c1-23-26(9-7-10-27(23)37-46-30-18-24(17-25(19-43)34(30)54-37)20-48-16-14-41(5,22-48)38(51)52)28-11-8-12-29(33(28)42)45-36(50)35-44-31-21-49(15-13-32(31)47(35)6)39(53)55-40(2,3)4/h7-12,17-18H,13-16,20-22H2,1-6H3,(H,45,50)(H,51,52)/t41-/m1/s1
• InChIKey: URELQAUIZHZDEA-VQJSHJPSSA-N
• XLogP: 7.57
• TPSA: 166.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.28
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135148604) is (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl.

What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is URELQAUIZHZDEA-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H42ClN7O6/c1-23-26(9-7-10-27(23)37-46-30-18-24(17-25(19-43)34(30)54-37)20-48-16-14-41(5,22-48)38(51)52)28-11-8-12-29(33(28)42)45-36(50)35-44-31-21-49(15-13-32(31)47(35)6)39(53)55-40(2,3)4/h7-12,17-18H,13-16,20-22H2,1-6H3,(H,45,50)(H,51,52)/t41-/m1/s1.

What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 764.28 g/mol, XLogP of 7.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135148604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).