2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid

C46H58FN5O12S — CID 58965071

About 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid

2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid (PubChem CID 58965071) has the molecular formula C46H58FN5O12S and a molecular weight of 924.06 g/mol. Its IUPAC name is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid
• PubChem CID: 58965071
• Molecular Formula: C46H58FN5O12S
• Molecular Weight: 924.06 g/mol
• Exact Mass: 923.38
• IUPAC Name: 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid
• SMILES: CC(C)S(=O)(=O)c1ccc(NC(=O)OCCc2ccc(C(Nc3ccc4ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4c3F)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H58FN5O12S/c1-27(2)65(59,60)34-20-18-32(25-31(34)26-51(12)41(56)62-44(3,4)5)49-40(55)61-24-22-28-13-15-30(16-14-28)37(39(53)54)50-33-19-17-29-21-23-48-38(35(29)36(33)47)52(42(57)63-45(6,7)8)43(58)64-46(9,10)11/h13-21,23,25,27,37,50H,22,24,26H2,1-12H3,(H,49,55)(H,53,54)
• InChIKey: AAIYJPGHVIKUAI-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 220.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.06
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid?

The IUPAC name of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid (CID 58965071) is 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid?

The canonical SMILES for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid is CC(C)S(=O)(=O)c1ccc(NC(=O)OCCc2ccc(C(Nc3ccc4ccnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4c3F)C(=O)O)cc2)cc1CN(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid?

The InChIKey is AAIYJPGHVIKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58FN5O12S/c1-27(2)65(59,60)34-20-18-32(25-31(34)26-51(12)41(56)62-44(3,4)5)49-40(55)61-24-22-28-13-15-30(16-14-28)37(39(53)54)50-33-19-17-29-21-23-48-38(35(29)36(33)47)52(42(57)63-45(6,7)8)43(58)64-46(9,10)11/h13-21,23,25,27,37,50H,22,24,26H2,1-12H3,(H,49,55)(H,53,54).

What are the key properties of 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid?

2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid has a molecular weight of 924.06 g/mol, XLogP of 9.63, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-fluoroisoquinolin-7-yl]amino]-2-[4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfonylphenyl]carbamoyloxy]ethyl]phenyl]acetic acid is sourced from PubChem (CID 58965071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).