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

C49H52N6O7 — CID 59548098

IUPAC[1-[3-[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC[C@H](Cc1cccc(NC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-18-20-43(56)47-41(40)19-21-45(58)53-47)28-33-10-8-14-36(29-33)51-48(60)35-13-9-15-37(30-35)54(2)46(59)24-27-55-25-22-38(23-26-55)62-49(61)52-42-17-7-6-16-39(42)34-11-4-3-5-12-34/h3-21,29-30,32,38,44,50,56-57H,22-28,31H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/t32-,44+/m1/s1
InChIKeyWBXGNUCLVIJHMF-VNIMEATCSA-N
MW836.99 g/mol
LogP7.47
Rot. Bonds15

About [1-[3-[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]-N-methylanilino]-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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 59548098) 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]-N-methylanilino]-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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID59548098
Molecular FormulaC49H52N6O7
Molecular Weight836.99 g/mol
Exact Mass836.39
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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESC[C@H](Cc1cccc(NC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-18-20-43(56)47-41(40)19-21-45(58)53-47)28-33-10-8-14-36(29-33)51-48(60)35-13-9-15-37(30-35)54(2)46(59)24-27-55-25-22-38(23-26-55)62-49(61)52-42-17-7-6-16-39(42)34-11-4-3-5-12-34/h3-21,29-30,32,38,44,50,56-57H,22-28,31H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/t32-,44+/m1/s1
InChIKeyWBXGNUCLVIJHMF-VNIMEATCSA-N
XLogP7.47
TPSA176.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Related Compounds

[1-[3-[3-[[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 91374468
[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
[1-[3-[[4-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90731327
[1-[3-[4-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59548058
[1-[3-[4-[[2-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]acetyl]amino]butylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 68519838
[1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 147795278
[1-[3-[3-[[2-[4-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]propyl]phenyl]acetyl]amino]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 130455801
[1-[3-[4-[3-[3-[(2S,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]-3-oxopropyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 158093947
[1-[3-[3-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]anilino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 148686025
[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90654070
[1-[3-[[3-[[3-[(2S)-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] 2,2,2-trifluoroacetate
CID 142765359
[1-[3-[4-[2-[[4-[(4S)-4-hydroxy-4-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylbutyl]phenyl]methylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 159269385

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]-N-methylanilino]-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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 59548098) is [1-[3-[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]-N-methylanilino]-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]-N-methylanilino]-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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C[C@H](Cc1cccc(NC(=O)c2cccc(N(C)C(=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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is WBXGNUCLVIJHMF-VNIMEATCSA-N. The full InChI is InChI=1S/C49H52N6O7/c1-32(50-31-44(57)40-18-20-43(56)47-41(40)19-21-45(58)53-47)28-33-10-8-14-36(29-33)51-48(60)35-13-9-15-37(30-35)54(2)46(59)24-27-55-25-22-38(23-26-55)62-49(61)52-42-17-7-6-16-39(42)34-11-4-3-5-12-34/h3-21,29-30,32,38,44,50,56-57H,22-28,31H2,1-2H3,(H,51,60)(H,52,61)(H,53,58)/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]-N-methylanilino]-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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 836.99 g/mol, XLogP of 7.47, 15 rotatable bonds, 6 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]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 59548098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).