4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid

C44H54FN5O8S — CID 118092801

About 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid

4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid (PubChem CID 118092801) has the molecular formula C44H54FN5O8S and a molecular weight of 832.01 g/mol. Its IUPAC name is 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid
• PubChem CID: 118092801
• Molecular Formula: C44H54FN5O8S
• Molecular Weight: 832.01 g/mol
• Exact Mass: 831.37
• IUPAC Name: 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid
• SMILES: Cc1cc(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c3c2)C(=O)N(C)Cc2cc(N)ccc2SC2CC2)cc(C)c1CC(O)CC(=O)O
• InChI: InChI=1S/C44H54FN5O8S/c1-24-16-26(17-25(2)33(24)20-30(51)21-37(52)53)38(40(54)49(9)23-27-18-28(46)10-15-36(27)59-31-12-13-31)48-29-11-14-32-34(19-29)35(45)22-47-39(32)50(41(55)57-43(3,4)5)42(56)58-44(6,7)8/h10-11,14-19,22,30-31,38,48,51H,12-13,20-21,23,46H2,1-9H3,(H,52,53)
• InChIKey: OBABVDOTXCLRAL-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 184.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.01
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid?

The IUPAC name of 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid (CID 118092801) is 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid is Cc1cc(C(Nc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(F)c3c2)C(=O)N(C)Cc2cc(N)ccc2SC2CC2)cc(C)c1CC(O)CC(=O)O.

What is the InChIKey of 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid?

The InChIKey is OBABVDOTXCLRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54FN5O8S/c1-24-16-26(17-25(2)33(24)20-30(51)21-37(52)53)38(40(54)49(9)23-27-18-28(46)10-15-36(27)59-31-12-13-31)48-29-11-14-32-34(19-29)35(45)22-47-39(32)50(41(55)57-43(3,4)5)42(56)58-44(6,7)8/h10-11,14-19,22,30-31,38,48,51H,12-13,20-21,23,46H2,1-9H3,(H,52,53).

What are the key properties of 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid?

4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid has a molecular weight of 832.01 g/mol, XLogP of 8.69, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(5-amino-2-cyclopropylsulfanylphenyl)methyl-methylamino]-1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-oxoethyl]-2,6-dimethylphenyl]-3-hydroxybutanoic acid is sourced from PubChem (CID 118092801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).