[4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate

C53H58N10O9 — CID 137060391

About [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate

[4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate (PubChem CID 137060391) has the molecular formula C53H58N10O9 and a molecular weight of 979.11 g/mol. Its IUPAC name is [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate
• PubChem CID: 137060391
• Molecular Formula: C53H58N10O9
• Molecular Weight: 979.11 g/mol
• Exact Mass: 978.44
• IUPAC Name: [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)c3ccc(OC(=O)N(Cc4ccc5nc(N)nc(N)c5c4C)c4cc(OC)c(OC)c(OC)c4)cc3)CC2)c1
• InChI: InChI=1S/C53H58N10O9/c1-29(2)38-26-39(43(65)27-42(38)64)49(55)63(52(57)67)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)59-51(56)58-40/h7-14,18,22-27,29,31,55,64-65H,15-17,19-21,28H2,1-6H3,(H2,57,67)(H4,54,56,58,59)/b55-49+
• InChIKey: SWZNNPWSFUQMGI-HARRWIIHSA-N
• XLogP: 8.68
• TPSA: 270.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	979.11
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The IUPAC name of [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate (CID 137060391) is [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate.

What is the SMILES notation for [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The canonical SMILES for [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)c3ccc(OC(=O)N(Cc4ccc5nc(N)nc(N)c5c4C)c4cc(OC)c(OC)c(OC)c4)cc3)CC2)c1.

What is the InChIKey of [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

The InChIKey is SWZNNPWSFUQMGI-HARRWIIHSA-N. The full InChI is InChI=1S/C53H58N10O9/c1-29(2)38-26-39(43(65)27-42(38)64)49(55)63(52(57)67)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)59-51(56)58-40/h7-14,18,22-27,29,31,55,64-65H,15-17,19-21,28H2,1-6H3,(H2,57,67)(H4,54,56,58,59)/b55-49+.

What are the key properties of [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate?

[4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate has a molecular weight of 979.11 g/mol, XLogP of 8.68, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate is sourced from PubChem (CID 137060391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).