[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

C51H55N5O7 — CID 159269385

IUPAC[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
SMILESCC(Cc1ccc(CNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C51H55N5O7/c1-34(31-46(58)42-20-22-45(57)50-43(42)21-23-47(59)54-50)30-35-12-14-37(15-13-35)33-52-48(60)32-36-16-18-39(19-17-36)55(2)49(61)26-29-56-27-24-40(25-28-56)63-51(62)53-44-11-7-6-10-41(44)38-8-4-3-5-9-38/h3-23,34,40,46,57-58H,24-33H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)/t34?,46-/m0/s1
InChIKeyKXMXBMOMLHMUTD-LYMXURKRSA-N
MW850.03 g/mol
LogP8.13
Rot. Bonds16

About [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

[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 (PubChem CID 159269385) has the molecular formula C51H55N5O7 and a molecular weight of 850.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159269385
Molecular FormulaC51H55N5O7
Molecular Weight850.03 g/mol
Exact Mass849.41
IUPAC Name[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
SMILESCC(Cc1ccc(CNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C51H55N5O7/c1-34(31-46(58)42-20-22-45(57)50-43(42)21-23-47(59)54-50)30-35-12-14-37(15-13-35)33-52-48(60)32-36-16-18-39(19-17-36)55(2)49(61)26-29-56-27-24-40(25-28-56)63-51(62)53-44-11-7-6-10-41(44)38-8-4-3-5-9-38/h3-23,34,40,46,57-58H,24-33H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)/t34?,46-/m0/s1
InChIKeyKXMXBMOMLHMUTD-LYMXURKRSA-N
XLogP8.13
TPSA164.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 58.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90997496
[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-[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-[[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-[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-[5-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]propanoyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 148551932
[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-[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
[1-[3-[5-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]acetyl]-N,2-dimethylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 148942121
[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-[[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(Cc1ccc(CNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1)C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of [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?
The InChIKey is KXMXBMOMLHMUTD-LYMXURKRSA-N. The full InChI is InChI=1S/C51H55N5O7/c1-34(31-46(58)42-20-22-45(57)50-43(42)21-23-47(59)54-50)30-35-12-14-37(15-13-35)33-52-48(60)32-36-16-18-39(19-17-36)55(2)49(61)26-29-56-27-24-40(25-28-56)63-51(62)53-44-11-7-6-10-41(44)38-8-4-3-5-9-38/h3-23,34,40,46,57-58H,24-33H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)/t34?,46-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 850.03 g/mol, XLogP of 8.13, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159269385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).