N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide

C54H64N10O8S — CID 130372751

IUPACN-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1NCCNc1ccc(C(=O)NC2CCN(Cc3ccc(NCCNc4ccc(C(=O)NC5CCN(S(C)(=O)=O)CC5)cc4NC(=O)c4ccco4)c(C)c3)CC2)cc1NC(=O)c1ccco1
InChIInChI=1S/C54H64N10O8S/c1-36-8-4-5-9-43(36)55-22-24-57-45-16-13-39(33-47(45)61-53(67)49-10-6-30-71-49)51(65)59-41-18-26-63(27-19-41)35-38-12-15-44(37(2)32-38)56-23-25-58-46-17-14-40(34-48(46)62-54(68)50-11-7-31-72-50)52(66)60-42-20-28-64(29-21-42)73(3,69)70/h4-17,30-34,41-42,55-58H,18-29,35H2,1-3H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)
InChIKeyMMCSCQBWNWSPMG-UHFFFAOYSA-N
MW1013.23 g/mol
LogP7.59
Rot. Bonds21

About N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide

N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 130372751) has the molecular formula C54H64N10O8S and a molecular weight of 1013.23 g/mol. Its IUPAC name is N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide
PubChem CID130372751
Molecular FormulaC54H64N10O8S
Molecular Weight1013.23 g/mol
Exact Mass1012.46
IUPAC NameN-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1NCCNc1ccc(C(=O)NC2CCN(Cc3ccc(NCCNc4ccc(C(=O)NC5CCN(S(C)(=O)=O)CC5)cc4NC(=O)c4ccco4)c(C)c3)CC2)cc1NC(=O)c1ccco1
InChIInChI=1S/C54H64N10O8S/c1-36-8-4-5-9-43(36)55-22-24-57-45-16-13-39(33-47(45)61-53(67)49-10-6-30-71-49)51(65)59-41-18-26-63(27-19-41)35-38-12-15-44(37(2)32-38)56-23-25-58-46-17-14-40(34-48(46)62-54(68)50-11-7-31-72-50)52(66)60-42-20-28-64(29-21-42)73(3,69)70/h4-17,30-34,41-42,55-58H,18-29,35H2,1-3H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)
InChIKeyMMCSCQBWNWSPMG-UHFFFAOYSA-N
XLogP7.59
TPSA231.42 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.23
LogP ≤ 57.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[5-[(1-acetylpiperidin-4-yl)carbamoyl]-2-[2-(2,4-dimethylanilino)ethylamino]phenyl]furan-2-carboxamide
CID 130372663
3-benzamido-4-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 55844142
N-[5-(4-benzamidopiperidine-1-carbonyl)-2-methylphenyl]furan-2-carboxamide
CID 37019545
N-[5-[(4-aminocyclohexyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 119474347
N-[5-[(2-ethylsulfonylphenyl)carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55613641
3-benzamido-N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 55634715
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 55950566
N-(1-benzylpiperidin-4-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 24981031
N-[5-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 41409796
N-(1-methylsulfonylpyrrolidin-3-yl)furan-2-carboxamide
CID 110871255
N-[5-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 55801175
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 108559603

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide (CID 130372751) is N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide is Cc1ccccc1NCCNc1ccc(C(=O)NC2CCN(Cc3ccc(NCCNc4ccc(C(=O)NC5CCN(S(C)(=O)=O)CC5)cc4NC(=O)c4ccco4)c(C)c3)CC2)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is MMCSCQBWNWSPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N10O8S/c1-36-8-4-5-9-43(36)55-22-24-57-45-16-13-39(33-47(45)61-53(67)49-10-6-30-71-49)51(65)59-41-18-26-63(27-19-41)35-38-12-15-44(37(2)32-38)56-23-25-58-46-17-14-40(34-48(46)62-54(68)50-11-7-31-72-50)52(66)60-42-20-28-64(29-21-42)73(3,69)70/h4-17,30-34,41-42,55-58H,18-29,35H2,1-3H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68).
What are the key properties of N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide?
N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 1013.23 g/mol, XLogP of 7.59, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[[4-[[3-(furan-2-carbonylamino)-4-[2-(2-methylanilino)ethylamino]benzoyl]amino]piperidin-1-yl]methyl]-2-methylanilino]ethylamino]-5-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 130372751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).