[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

C53H58N4O7 — CID 148551932

IUPAC[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
SMILESCc1ccc(C(=O)CCc2ccc(CC(C)CC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C53H58N4O7/c1-35(13-23-48(59)43-21-25-49(60)52-44(43)22-26-50(61)55-52)33-38-17-15-37(16-18-38)19-24-47(58)40-20-14-36(2)46(34-40)56(3)51(62)29-32-57-30-27-41(28-31-57)64-53(63)54-45-12-8-7-11-42(45)39-9-5-4-6-10-39/h4-12,14-18,20-22,25-26,34-35,41,48,59-60H,13,19,23-24,27-33H2,1-3H3,(H,54,63)(H,55,61)/t35?,48-/m0/s1
InChIKeyMTIBHDBUTINVNO-RMRJFPBVSA-N
MW863.07 g/mol
LogP9.78
Rot. Bonds17

About [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

[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 (PubChem CID 148551932) has the molecular formula C53H58N4O7 and a molecular weight of 863.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID148551932
Molecular FormulaC53H58N4O7
Molecular Weight863.07 g/mol
Exact Mass862.43
IUPAC Name[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
SMILESCc1ccc(C(=O)CCc2ccc(CC(C)CC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C53H58N4O7/c1-35(13-23-48(59)43-21-25-49(60)52-44(43)22-26-50(61)55-52)33-38-17-15-37(16-18-38)19-24-47(58)40-20-14-36(2)46(34-40)56(3)51(62)29-32-57-30-27-41(28-31-57)64-53(63)54-45-12-8-7-11-42(45)39-9-5-4-6-10-39/h4-12,14-18,20-22,25-26,34-35,41,48,59-60H,13,19,23-24,27-33H2,1-3H3,(H,54,63)(H,55,61)/t35?,48-/m0/s1
InChIKeyMTIBHDBUTINVNO-RMRJFPBVSA-N
XLogP9.78
TPSA152.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.07
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-[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-[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-[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-[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-[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-[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-[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-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 11857426

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)CCc2ccc(CC(C)CC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [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?
The InChIKey is MTIBHDBUTINVNO-RMRJFPBVSA-N. The full InChI is InChI=1S/C53H58N4O7/c1-35(13-23-48(59)43-21-25-49(60)52-44(43)22-26-50(61)55-52)33-38-17-15-37(16-18-38)19-24-47(58)40-20-14-36(2)46(34-40)56(3)51(62)29-32-57-30-27-41(28-31-57)64-53(63)54-45-12-8-7-11-42(45)39-9-5-4-6-10-39/h4-12,14-18,20-22,25-26,34-35,41,48,59-60H,13,19,23-24,27-33H2,1-3H3,(H,54,63)(H,55,61)/t35?,48-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 863.07 g/mol, XLogP of 9.78, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 148551932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).