[1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C49H52N6O7 — CID 140624908

About [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 140624908) has the molecular formula C49H52N6O7 and a molecular weight of 836.99 g/mol. Its IUPAC name is [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 140624908
• Molecular Formula: C49H52N6O7
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.39
• IUPAC Name: [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: C[C@H](Cc1cccc(NC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-17-19-43(56)47-41(40)18-20-46(59)54-47)27-33-9-8-14-37(29-33)52-48(60)36-13-7-10-34(28-36)30-51-45(58)23-26-55-24-21-38(22-25-55)62-49(61)53-42-16-6-5-15-39(42)35-11-3-2-4-12-35/h2-20,28-29,32,38,44,50,56-57H,21-27,30-31H2,1H3,(H,51,58)(H,52,60)(H,53,61)(H,54,59)/t32-,44+/m1/s1
• InChIKey: LUTDIMRVZRSTOT-VNIMEATCSA-N
• XLogP: 7.13
• TPSA: 185.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 140624908) is [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C[C@H](Cc1cccc(NC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is LUTDIMRVZRSTOT-VNIMEATCSA-N. The full InChI is InChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-17-19-43(56)47-41(40)18-20-46(59)54-47)27-33-9-8-14-37(29-33)52-48(60)36-13-7-10-34(28-36)30-51-45(58)23-26-55-24-21-38(22-25-55)62-49(61)53-42-16-6-5-15-39(42)35-11-3-2-4-12-35/h2-20,28-29,32,38,44,50,56-57H,21-27,30-31H2,1H3,(H,51,58)(H,52,60)(H,53,61)(H,54,59)/t32-,44+/m1/s1.

What are the key properties of [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 836.99 g/mol, XLogP of 7.13, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 140624908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).