(3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid

C32H33F2N5O8S — CID 58789166

About (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid

(3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid (PubChem CID 58789166) has the molecular formula C32H33F2N5O8S and a molecular weight of 685.71 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid
• PubChem CID: 58789166
• Molecular Formula: C32H33F2N5O8S
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.20
• IUPAC Name: (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H](CC(=O)O)NC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
• InChI: InChI=1S/C32H33F2N5O8S/c1-17(2)48(44,45)26-10-8-21(38-32(43)46-3)15-24(26)25(16-27(40)41)39-30(42)28(19-5-4-6-22(14-19)47-31(33)34)37-20-7-9-23-18(13-20)11-12-36-29(23)35/h4-15,17,25,28,31,37H,16H2,1-3H3,(H2,35,36)(H,38,43)(H,39,42)(H,40,41)/t25-,28-/m1/s1
• InChIKey: ZUUYBTVBDCTXQZ-LEAFIULHSA-N
• XLogP: 5.26
• TPSA: 199.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid (CID 58789166) is (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H](CC(=O)O)NC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1.

What is the InChIKey of (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid?

The InChIKey is ZUUYBTVBDCTXQZ-LEAFIULHSA-N. The full InChI is InChI=1S/C32H33F2N5O8S/c1-17(2)48(44,45)26-10-8-21(38-32(43)46-3)15-24(26)25(16-27(40)41)39-30(42)28(19-5-4-6-22(14-19)47-31(33)34)37-20-7-9-23-18(13-20)11-12-36-29(23)35/h4-15,17,25,28,31,37H,16H2,1-3H3,(H2,35,36)(H,38,43)(H,39,42)(H,40,41)/t25-,28-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid?

(3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid has a molecular weight of 685.71 g/mol, XLogP of 5.26, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-(difluoromethoxy)phenyl]acetyl]amino]-3-[5-(methoxycarbonylamino)-2-propan-2-ylsulfonylphenyl]propanoic acid is sourced from PubChem (CID 58789166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).