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

C26H44ClN5O4S — CID 46225012

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)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(N)(=O)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H44ClN5O4S/c1-29-18-24(16-20-8-3-2-4-9-20)31-25(33)32-15-6-11-22(19-32)26(34,13-7-14-30-37(28,35)36)21-10-5-12-23(27)17-21/h5,10,12,17,20,22,24,29-30,34H,2-4,6-9,11,13-16,18-19H2,1H3,(H,31,33)(H2,28,35,36)/t22-,24+,26-/m1/s1
InChIKeyLHMKYOPUANARSY-KTIWRFAQSA-N
MW558.19 g/mol
LogP3.08
Rot. Bonds12

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

(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225012) has the molecular formula C26H44ClN5O4S and a molecular weight of 558.19 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)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-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225012
Molecular FormulaC26H44ClN5O4S
Molecular Weight558.19 g/mol
Exact Mass557.28
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)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(N)(=O)=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H44ClN5O4S/c1-29-18-24(16-20-8-3-2-4-9-20)31-25(33)32-15-6-11-22(19-32)26(34,13-7-14-30-37(28,35)36)21-10-5-12-23(27)17-21/h5,10,12,17,20,22,24,29-30,34H,2-4,6-9,11,13-16,18-19H2,1H3,(H,31,33)(H2,28,35,36)/t22-,24+,26-/m1/s1
InChIKeyLHMKYOPUANARSY-KTIWRFAQSA-N
XLogP3.08
TPSA136.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.19
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)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-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225012) is (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)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-(sulfamoylamino)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-(sulfamoylamino)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(N)(=O)=O)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is LHMKYOPUANARSY-KTIWRFAQSA-N. The full InChI is InChI=1S/C26H44ClN5O4S/c1-29-18-24(16-20-8-3-2-4-9-20)31-25(33)32-15-6-11-22(19-32)26(34,13-7-14-30-37(28,35)36)21-10-5-12-23(27)17-21/h5,10,12,17,20,22,24,29-30,34H,2-4,6-9,11,13-16,18-19H2,1H3,(H,31,33)(H2,28,35,36)/t22-,24+,26-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 558.19 g/mol, XLogP of 3.08, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(sulfamoylamino)butyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).