2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

C37H42N4O10S — CID 59315480

About 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (PubChem CID 59315480) has the molecular formula C37H42N4O10S and a molecular weight of 734.83 g/mol. Its IUPAC name is 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
• PubChem CID: 59315480
• Molecular Formula: C37H42N4O10S
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.26
• IUPAC Name: 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
• SMILES: CO[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1)c1ccc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)O)cc1
• InChI: InChI=1S/C37H42N4O10S/c1-37(2,3)51-36(46)41(4)20-25-18-26(12-15-31(25)52(47,48)28-13-14-28)40-35(45)50-21-30(49-5)23-6-8-24(9-7-23)32(34(43)44)39-27-11-10-22-16-17-38-33(42)29(22)19-27/h6-12,15-19,28,30,32,39H,13-14,20-21H2,1-5H3,(H,38,42)(H,40,45)(H,43,44)/t30-,32?/m0/s1
• InChIKey: KRKYHIIJYJMCID-TZYYSAMKSA-N
• XLogP: 6.01
• TPSA: 193.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?

The IUPAC name of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (CID 59315480) is 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

What is the SMILES notation for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?

The canonical SMILES for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is CO[C@@H](COC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1)c1ccc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)O)cc1.

What is the InChIKey of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?

The InChIKey is KRKYHIIJYJMCID-TZYYSAMKSA-N. The full InChI is InChI=1S/C37H42N4O10S/c1-37(2,3)51-36(46)41(4)20-25-18-26(12-15-31(25)52(47,48)28-13-14-28)40-35(45)50-21-30(49-5)23-6-8-24(9-7-23)32(34(43)44)39-27-11-10-22-16-17-38-33(42)29(22)19-27/h6-12,15-19,28,30,32,39H,13-14,20-21H2,1-5H3,(H,38,42)(H,40,45)(H,43,44)/t30-,32?/m0/s1.

What are the key properties of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?

2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid has a molecular weight of 734.83 g/mol, XLogP of 6.01, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is sourced from PubChem (CID 59315480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).