[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

C52H56N4O7 — CID 158093947

IUPAC[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
SMILESC[C@@H](CC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cccc(C(=O)CCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C52H56N4O7/c1-35(15-23-47(58)43-21-25-48(59)51-44(43)22-26-49(60)54-51)33-37-9-8-12-39(34-37)46(57)24-18-36-16-19-40(20-17-36)55(2)50(61)29-32-56-30-27-41(28-31-56)63-52(62)53-45-14-7-6-13-42(45)38-10-4-3-5-11-38/h3-14,16-17,19-22,25-26,34-35,41,47,58-59H,15,18,23-24,27-33H2,1-2H3,(H,53,62)(H,54,60)/t35-,47-/m0/s1
InChIKeyFOLFAFSFGSRPPQ-XEWCOGJJSA-N
MW849.04 g/mol
LogP9.47
Rot. Bonds17

About [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

[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 (PubChem CID 158093947) has the molecular formula C52H56N4O7 and a molecular weight of 849.04 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158093947
Molecular FormulaC52H56N4O7
Molecular Weight849.04 g/mol
Exact Mass848.41
IUPAC Name[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
SMILESC[C@@H](CC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cccc(C(=O)CCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C52H56N4O7/c1-35(15-23-47(58)43-21-25-48(59)51-44(43)22-26-49(60)54-51)33-37-9-8-12-39(34-37)46(57)24-18-36-16-19-40(20-17-36)55(2)50(61)29-32-56-30-27-41(28-31-56)63-52(62)53-45-14-7-6-13-42(45)38-10-4-3-5-11-38/h3-14,16-17,19-22,25-26,34-35,41,47,58-59H,15,18,23-24,27-33H2,1-2H3,(H,53,62)(H,54,60)/t35-,47-/m0/s1
InChIKeyFOLFAFSFGSRPPQ-XEWCOGJJSA-N
XLogP9.47
TPSA152.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 59.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[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-[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-[[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
[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-[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-[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-[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-[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-[[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-[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H](CC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cccc(C(=O)CCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1.
What is the InChIKey of [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?
The InChIKey is FOLFAFSFGSRPPQ-XEWCOGJJSA-N. The full InChI is InChI=1S/C52H56N4O7/c1-35(15-23-47(58)43-21-25-48(59)51-44(43)22-26-49(60)54-51)33-37-9-8-12-39(34-37)46(57)24-18-36-16-19-40(20-17-36)55(2)50(61)29-32-56-30-27-41(28-31-56)63-52(62)53-45-14-7-6-13-42(45)38-10-4-3-5-11-38/h3-14,16-17,19-22,25-26,34-35,41,47,58-59H,15,18,23-24,27-33H2,1-2H3,(H,53,62)(H,54,60)/t35-,47-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 849.04 g/mol, XLogP of 9.47, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158093947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).