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

C31H51N3O4 — CID 46218523

IUPACcis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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(C)C)NC(C)=O)C1
InChIInChI=1S/C31H51N3O4/c1-6-7-16-32-30(37)22(4)18-29(36)28(19-24-12-9-8-10-13-24)34-31(38)26-15-11-14-25(20-26)27(17-21(2)3)33-23(5)35/h8-10,12-13,21-22,25-29,36H,6-7,11,14-20H2,1-5H3,(H,32,37)(H,33,35)(H,34,38)/t22-,25+,26-,27+,28+,29+/m1/s1
InChIKeyPVIUGOLLLHJKPV-UVGAOOCASA-N
MW529.77 g/mol
LogP4.37
Rot. Bonds15

About cis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46218523) has the molecular formula C31H51N3O4 and a molecular weight of 529.77 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
PubChem CID46218523
Molecular FormulaC31H51N3O4
Molecular Weight529.77 g/mol
Exact Mass529.39
IUPAC Namecis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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(C)C)NC(C)=O)C1
InChIInChI=1S/C31H51N3O4/c1-6-7-16-32-30(37)22(4)18-29(36)28(19-24-12-9-8-10-13-24)34-31(38)26-15-11-14-25(20-26)27(17-21(2)3)33-23(5)35/h8-10,12-13,21-22,25-29,36H,6-7,11,14-20H2,1-5H3,(H,32,37)(H,33,35)(H,34,38)/t22-,25+,26-,27+,28+,29+/m1/s1
InChIKeyPVIUGOLLLHJKPV-UVGAOOCASA-N
XLogP4.37
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.77
LogP ≤ 54.37
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-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (CID 46218523) is cis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-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(C)C)NC(C)=O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is PVIUGOLLLHJKPV-UVGAOOCASA-N. The full InChI is InChI=1S/C31H51N3O4/c1-6-7-16-32-30(37)22(4)18-29(36)28(19-24-12-9-8-10-13-24)34-31(38)26-15-11-14-25(20-26)27(17-21(2)3)33-23(5)35/h8-10,12-13,21-22,25-29,36H,6-7,11,14-20H2,1-5H3,(H,32,37)(H,33,35)(H,34,38)/t22-,25+,26-,27+,28+,29+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1S)-1-acetamido-3-methylbutyl]-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-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 529.77 g/mol, XLogP of 4.37, 15 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-acetamido-3-methylbutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46218523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).