[4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C56H52N6O6 — CID 146213472

About [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

[4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 146213472) has the molecular formula C56H52N6O6 and a molecular weight of 905.07 g/mol. Its IUPAC name is [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• PubChem CID: 146213472
• Molecular Formula: C56H52N6O6
• Molecular Weight: 905.07 g/mol
• Exact Mass: 904.39
• IUPAC Name: [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• SMILES: Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4c(Cc5ccc(C(=O)OCc6ccc([C@@H](CN)C(=O)Nc7ccc8cnccc8c7)cc6)c(C)c5)nccc4c3)cc2)c(C)c1
• InChI: InChI=1S/C56H52N6O6/c1-34-4-17-47(35(2)24-34)55(65)67-32-37-5-12-41(13-6-37)51(30-58)54(64)62-46-16-19-49-43(28-46)21-23-60-52(49)26-39-9-18-48(36(3)25-39)56(66)68-33-38-7-10-40(11-8-38)50(29-57)53(63)61-45-15-14-44-31-59-22-20-42(44)27-45/h4-25,27-28,31,50-51H,26,29-30,32-33,57-58H2,1-3H3,(H,61,63)(H,62,64)/t50-,51-/m1/s1
• InChIKey: JXGPHNSGOSWAPB-IKLFXBHTSA-N
• XLogP: 9.38
• TPSA: 188.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The IUPAC name of [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 146213472) is [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

What is the SMILES notation for [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The canonical SMILES for [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4c(Cc5ccc(C(=O)OCc6ccc([C@@H](CN)C(=O)Nc7ccc8cnccc8c7)cc6)c(C)c5)nccc4c3)cc2)c(C)c1.

What is the InChIKey of [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The InChIKey is JXGPHNSGOSWAPB-IKLFXBHTSA-N. The full InChI is InChI=1S/C56H52N6O6/c1-34-4-17-47(35(2)24-34)55(65)67-32-37-5-12-41(13-6-37)51(30-58)54(64)62-46-16-19-49-43(28-46)21-23-60-52(49)26-39-9-18-48(36(3)25-39)56(66)68-33-38-7-10-40(11-8-38)50(29-57)53(63)61-45-15-14-44-31-59-22-20-42(44)27-45/h4-25,27-28,31,50-51H,26,29-30,32-33,57-58H2,1-3H3,(H,61,63)(H,62,64)/t50-,51-/m1/s1.

What are the key properties of [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

[4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 905.07 g/mol, XLogP of 9.38, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-amino-1-[[1-[[4-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxycarbonyl]-3-methylphenyl]methyl]isoquinolin-6-yl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 146213472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).