[1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid

C57H67N11O10 — CID 174231838

About [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid

[1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid (PubChem CID 174231838) has the molecular formula C57H67N11O10 and a molecular weight of 1066.23 g/mol. Its IUPAC name is [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid
• PubChem CID: 174231838
• Molecular Formula: C57H67N11O10
• Molecular Weight: 1066.23 g/mol
• Exact Mass: 1065.51
• IUPAC Name: [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid
• SMILES: COc1ccc(C(=O)N2C[C@H](C)N(CC3CCN(c4nc(C(CC(CN(C)C(=O)O)N(C)C(=O)O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)C[C@H]2C)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C57H67N11O10/c1-34-30-68(51(70)38-13-17-47(77-6)46(27-38)67-25-21-48(69)60-54(67)72)35(2)29-66(34)31-36-19-23-65(24-20-36)53-59-45-16-12-37(44-33-62(3)52(71)49-42(44)18-22-58-49)26-43(45)50(61-53)57(78-41-14-15-41,39-10-8-7-9-11-39)28-40(64(5)56(75)76)32-63(4)55(73)74/h7-13,16-18,22,26-27,33-36,40-41,58H,14-15,19-21,23-25,28-32H2,1-6H3,(H,73,74)(H,75,76)(H,60,69,72)/t34-,35+,40?,57?/m0/s1
• InChIKey: WZBPDERROMUVHE-IFSDBTAESA-N
• XLogP: 6.78
• TPSA: 239.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.23
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid (CID 174231838) is [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid is COc1ccc(C(=O)N2C[C@H](C)N(CC3CCN(c4nc(C(CC(CN(C)C(=O)O)N(C)C(=O)O)(OC5CC5)c5ccccc5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)C[C@H]2C)cc1N1CCC(=O)NC1=O.

What is the InChIKey of [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid?

The InChIKey is WZBPDERROMUVHE-IFSDBTAESA-N. The full InChI is InChI=1S/C57H67N11O10/c1-34-30-68(51(70)38-13-17-47(77-6)46(27-38)67-25-21-48(69)60-54(67)72)35(2)29-66(34)31-36-19-23-65(24-20-36)53-59-45-16-12-37(44-33-62(3)52(71)49-42(44)18-22-58-49)26-43(45)50(61-53)57(78-41-14-15-41,39-10-8-7-9-11-39)28-40(64(5)56(75)76)32-63(4)55(73)74/h7-13,16-18,22,26-27,33-36,40-41,58H,14-15,19-21,23-25,28-32H2,1-6H3,(H,73,74)(H,75,76)(H,60,69,72)/t34-,35+,40?,57?/m0/s1.

What are the key properties of [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid?

[1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid has a molecular weight of 1066.23 g/mol, XLogP of 6.78, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[carboxy(methyl)amino]-4-cyclopropyloxy-4-[2-[4-[[(2S,5R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-2,5-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-4-yl]-4-phenylbutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174231838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).