(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide

C30H40N4O6S — CID 10008480

IUPAC(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
SMILESCC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1
InChIInChI=1S/C30H40N4O6S/c1-22(2)7-6-18-33-19-16-25(17-20-33)31-29(35)30(36,23-8-4-3-5-9-23)24-10-11-26(21-24)32-41(39,40)28-14-12-27(13-15-28)34(37)38/h3-5,7-9,12-15,24-26,32,36H,6,10-11,16-21H2,1-2H3,(H,31,35)/t24-,26-,30-/m0/s1
InChIKeySHWBBZFKHUHMPQ-QECWJDIYSA-N
MW584.74 g/mol
LogP3.87
Rot. Bonds11

About (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide

(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide (PubChem CID 10008480) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
PubChem CID10008480
Molecular FormulaC30H40N4O6S
Molecular Weight584.74 g/mol
Exact Mass584.27
IUPAC Name(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
SMILESCC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1
InChIInChI=1S/C30H40N4O6S/c1-22(2)7-6-18-33-19-16-25(17-20-33)31-29(35)30(36,23-8-4-3-5-9-23)24-10-11-26(21-24)32-41(39,40)28-14-12-27(13-15-28)34(37)38/h3-5,7-9,12-15,24-26,32,36H,6,10-11,16-21H2,1-2H3,(H,31,35)/t24-,26-,30-/m0/s1
InChIKeySHWBBZFKHUHMPQ-QECWJDIYSA-N
XLogP3.87
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-[(3S)-3-hydroxycyclopentyl]-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-phenylacetamide
CID 102016687
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
2-cyclopentyl-N-[1-(cyclopentylmethyl)piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 10810094
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
CID 10393865
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate
CID 67537484
N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexyl]-4-nitrobenzenesulfonamide
CID 68907312
2-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]propanamide
CID 91051221
tert-butyl 4-[(2-cyclopentyl-2-hydroxy-2-phenylacetyl)amino]piperidine-1-carboxylate
CID 23289906
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The IUPAC name of (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide (CID 10008480) is (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide is CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1.
What is the InChIKey of (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The InChIKey is SHWBBZFKHUHMPQ-QECWJDIYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-22(2)7-6-18-33-19-16-25(17-20-33)31-29(35)30(36,23-8-4-3-5-9-23)24-10-11-26(21-24)32-41(39,40)28-14-12-27(13-15-28)34(37)38/h3-5,7-9,12-15,24-26,32,36H,6,10-11,16-21H2,1-2H3,(H,31,35)/t24-,26-,30-/m0/s1.
What are the key properties of (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide has a molecular weight of 584.74 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide is sourced from PubChem (CID 10008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).