N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide

C73H98N8O4 — CID 91499440

IUPACN-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
SMILESC=CCN(C(=O)NCc1ccc(C)cc1)C1CCN(C[C@H]2CC(N(C)C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1.CCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(N(C)C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C37H46N4O2.C36H52N4O2/c1-4-21-41(37(43)38-26-29-17-15-28(2)16-18-29)33-19-22-40(23-20-33)27-32-24-34(25-35(32)30-11-7-5-8-12-30)39(3)36(42)31-13-9-6-10-14-31;1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30/h4-18,32-35H,1,19-27H2,2-3H3,(H,38,43);4-5,7-10,13-16,30-34H,3,6,11-12,17-27H2,1-2H3,(H,37,42)/t32-,34?,35-;31-,33?,34-/m11/s1
InChIKeyLBYNOIWOBABWIA-BRKHRHGOSA-N
MW1151.64 g/mol
LogP13.17
Rot. Bonds20

About N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide

N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide (PubChem CID 91499440) has the molecular formula C73H98N8O4 and a molecular weight of 1151.64 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
PubChem CID91499440
Molecular FormulaC73H98N8O4
Molecular Weight1151.64 g/mol
Exact Mass1150.77
IUPAC NameN-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide
SMILESC=CCN(C(=O)NCc1ccc(C)cc1)C1CCN(C[C@H]2CC(N(C)C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1.CCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(N(C)C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C37H46N4O2.C36H52N4O2/c1-4-21-41(37(43)38-26-29-17-15-28(2)16-18-29)33-19-22-40(23-20-33)27-32-24-34(25-35(32)30-11-7-5-8-12-30)39(3)36(42)31-13-9-6-10-14-31;1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30/h4-18,32-35H,1,19-27H2,2-3H3,(H,38,43);4-5,7-10,13-16,30-34H,3,6,11-12,17-27H2,1-2H3,(H,37,42)/t32-,34?,35-;31-,33?,34-/m11/s1
InChIKeyLBYNOIWOBABWIA-BRKHRHGOSA-N
XLogP13.17
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001151.64
LogP ≤ 513.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide with MolForge

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Related Compounds

N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;hydrochloride
CID 70159263
benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
CID 142033558
N-methyl-N-[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]cyclopentyl]benzamide;hydrochloride
CID 70026533
1-[1-[[(1S)-4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-benzyl-1-propylurea
CID 142033580
benzyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-4-chloro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-3-fluoro-N-methylbenzamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-2-phenylacetamide;N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-3-(trifluoromethyl)benzamide;cyclohexylmethyl N-[1-[[(1S,2S)-4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-propylcarbamate
CID 158552902
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
benzyl N-[1-[[4-[benzoyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-butan-2-ylcarbamate
CID 70157140
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
1-[1-[[4-(benzenesulfonamido)-2-phenylcyclopentyl]methyl]piperidin-4-yl]-3-[[4-(hydroperoxyamino)phenyl]methyl]-1-prop-2-enylurea
CID 18345122
2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
CID 142033219
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-methylphenyl)propanoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032730

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide?
The IUPAC name of N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide (CID 91499440) is N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide.
What is the SMILES notation for N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide?
The canonical SMILES for N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide is C=CCN(C(=O)NCc1ccc(C)cc1)C1CCN(C[C@H]2CC(N(C)C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1.CCCN(C(=O)NCc1ccccc1)C1CCN(C[C@H]2CC(N(C)C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide?
The InChIKey is LBYNOIWOBABWIA-BRKHRHGOSA-N. The full InChI is InChI=1S/C37H46N4O2.C36H52N4O2/c1-4-21-41(37(43)38-26-29-17-15-28(2)16-18-29)33-19-22-40(23-20-33)27-32-24-34(25-35(32)30-11-7-5-8-12-30)39(3)36(42)31-13-9-6-10-14-31;1-3-21-40(36(42)37-26-28-13-7-4-8-14-28)32-19-22-39(23-20-32)27-31-24-33(25-34(31)29-15-9-5-10-16-29)38(2)35(41)30-17-11-6-12-18-30/h4-18,32-35H,1,19-27H2,2-3H3,(H,38,43);4-5,7-10,13-16,30-34H,3,6,11-12,17-27H2,1-2H3,(H,37,42)/t32-,34?,35-;31-,33?,34-/m11/s1.
What are the key properties of N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide?
N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide has a molecular weight of 1151.64 g/mol, XLogP of 13.17, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcyclohexanecarboxamide;N-methyl-N-[(3S,4S)-3-[[4-[(4-methylphenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]benzamide is sourced from PubChem (CID 91499440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).