(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C27H45ClN4O3S — CID 70327806

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(C)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H45ClN4O3S/c1-29-19-25(17-21-9-4-3-5-10-21)31-26(33)32-16-7-12-23(20-32)27(34,14-8-15-30-36(2)35)22-11-6-13-24(28)18-22/h6,11,13,18,21,23,25,29-30,34H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)/t23-,25+,27-,36?/m1/s1
InChIKeyMCSCRYAIJCLVMZ-RIFCIEKHSA-N
MW541.20 g/mol
LogP4.17
Rot. Bonds12

About (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 70327806) has the molecular formula C27H45ClN4O3S and a molecular weight of 541.20 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID70327806
Molecular FormulaC27H45ClN4O3S
Molecular Weight541.20 g/mol
Exact Mass540.29
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(C)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H45ClN4O3S/c1-29-19-25(17-21-9-4-3-5-10-21)31-26(33)32-16-7-12-23(20-32)27(34,14-8-15-30-36(2)35)22-11-6-13-24(28)18-22/h6,11,13,18,21,23,25,29-30,34H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)/t23-,25+,27-,36?/m1/s1
InChIKeyMCSCRYAIJCLVMZ-RIFCIEKHSA-N
XLogP4.17
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.20
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67190797
3-[5-amino-1-(3-chlorophenyl)-1-hydroxy-5-oxopentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 68714483
(3R)-3-[1-(3-chlorophenyl)-5-cyclopropyl-1-hydroxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191579
3-[1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfonamido)butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192954
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 87303795
3-[1-(3-chlorophenyl)-1,5-dimethoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191243
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-1-carboxamide
CID 67189993
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-hydroxy-5-methoxy-1-[3-(trifluoromethyl)phenyl]pentyl]piperidine-1-carboxamide
CID 11555687
(3R)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-4-cyclopropyl-1-hydroxybutyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
CID 58246760

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 70327806) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(C)=O)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is MCSCRYAIJCLVMZ-RIFCIEKHSA-N. The full InChI is InChI=1S/C27H45ClN4O3S/c1-29-19-25(17-21-9-4-3-5-10-21)31-26(33)32-16-7-12-23(20-32)27(34,14-8-15-30-36(2)35)22-11-6-13-24(28)18-22/h6,11,13,18,21,23,25,29-30,34H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,33)/t23-,25+,27-,36?/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 541.20 g/mol, XLogP of 4.17, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methanesulfinamido)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 70327806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).