cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide

C29H47N3O4 — CID 46218409

IUPACcis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@H](CC)NC(C)=O)C1
InChIInChI=1S/C29H47N3O4/c1-5-7-16-30-28(35)20(3)17-27(34)26(18-22-12-9-8-10-13-22)32-29(36)24-15-11-14-23(19-24)25(6-2)31-21(4)33/h8-10,12-13,20,23-27,34H,5-7,11,14-19H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t20-,23+,24-,25+,26+,27+/m1/s1
InChIKeyJEYCSHDONIXYMG-FJQNFFEESA-N
MW501.71 g/mol
LogP3.74
Rot. Bonds14

About cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide

cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46218409) has the molecular formula C29H47N3O4 and a molecular weight of 501.71 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
PubChem CID46218409
Molecular FormulaC29H47N3O4
Molecular Weight501.71 g/mol
Exact Mass501.36
IUPAC Namecis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@H](CC)NC(C)=O)C1
InChIInChI=1S/C29H47N3O4/c1-5-7-16-30-28(35)20(3)17-27(34)26(18-22-12-9-8-10-13-22)32-29(36)24-15-11-14-23(19-24)25(6-2)31-21(4)33/h8-10,12-13,20,23-27,34H,5-7,11,14-19H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t20-,23+,24-,25+,26+,27+/m1/s1
InChIKeyJEYCSHDONIXYMG-FJQNFFEESA-N
XLogP3.74
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 53.74
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 cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (CID 46218409) is cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@H](CC)NC(C)=O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is JEYCSHDONIXYMG-FJQNFFEESA-N. The full InChI is InChI=1S/C29H47N3O4/c1-5-7-16-30-28(35)20(3)17-27(34)26(18-22-12-9-8-10-13-22)32-29(36)24-15-11-14-23(19-24)25(6-2)31-21(4)33/h8-10,12-13,20,23-27,34H,5-7,11,14-19H2,1-4H3,(H,30,35)(H,31,33)(H,32,36)/t20-,23+,24-,25+,26+,27+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 501.71 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(1S)-1-acetamidopropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46218409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).