(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C30H47ClN4O3 — CID 46225071

IUPAC(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C30H47ClN4O3/c1-32-20-27(18-22-8-3-2-4-9-22)34-29(37)35-17-6-11-25(21-35)30(38,24-10-5-12-26(31)19-24)15-7-16-33-28(36)23-13-14-23/h5,10,12,19,22-23,25,27,32,38H,2-4,6-9,11,13-18,20-21H2,1H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1
InChIKeyHPVVKNNRNANXAZ-JUFIIOIISA-N
MW547.18 g/mol
LogP4.81
Rot. Bonds12

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

(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 46225071) has the molecular formula C30H47ClN4O3 and a molecular weight of 547.18 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
PubChem CID46225071
Molecular FormulaC30H47ClN4O3
Molecular Weight547.18 g/mol
Exact Mass546.33
IUPAC Name(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
SMILESCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1
InChIInChI=1S/C30H47ClN4O3/c1-32-20-27(18-22-8-3-2-4-9-22)34-29(37)35-17-6-11-25(21-35)30(38,24-10-5-12-26(31)19-24)15-7-16-33-28(36)23-13-14-23/h5,10,12,19,22-23,25,27,32,38H,2-4,6-9,11,13-18,20-21H2,1H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1
InChIKeyHPVVKNNRNANXAZ-JUFIIOIISA-N
XLogP4.81
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.18
LogP ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 46225071) is (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
The InChIKey is HPVVKNNRNANXAZ-JUFIIOIISA-N. The full InChI is InChI=1S/C30H47ClN4O3/c1-32-20-27(18-22-8-3-2-4-9-22)34-29(37)35-17-6-11-25(21-35)30(38,24-10-5-12-26(31)19-24)15-7-16-33-28(36)23-13-14-23/h5,10,12,19,22-23,25,27,32,38H,2-4,6-9,11,13-18,20-21H2,1H3,(H,33,36)(H,34,37)/t25-,27+,30-/m1/s1.
What are the key properties of (3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?
(3R)-3-[(1S)-1-(3-chlorophenyl)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 547.18 g/mol, XLogP of 4.81, 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)-4-(cyclopropanecarbonylamino)-1-hydroxybutyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46225071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).