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

C28H45N3O4 — CID 46218408

IUPACcis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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](C)NC(C)=O)C1
InChIInChI=1S/C28H45N3O4/c1-5-6-15-29-27(34)19(2)16-26(33)25(17-22-11-8-7-9-12-22)31-28(35)24-14-10-13-23(18-24)20(3)30-21(4)32/h7-9,11-12,19-20,23-26,33H,5-6,10,13-18H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t19-,20+,23+,24-,25+,26+/m1/s1
InChIKeyVAEMBNWVIAOFQG-ZMOPTYKHSA-N
MW487.69 g/mol
LogP3.35
Rot. Bonds13

About cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46218408) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
PubChem CID46218408
Molecular FormulaC28H45N3O4
Molecular Weight487.69 g/mol
Exact Mass487.34
IUPAC Namecis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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](C)NC(C)=O)C1
InChIInChI=1S/C28H45N3O4/c1-5-6-15-29-27(34)19(2)16-26(33)25(17-22-11-8-7-9-12-22)31-28(35)24-14-10-13-23(18-24)20(3)30-21(4)32/h7-9,11-12,19-20,23-26,33H,5-6,10,13-18H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t19-,20+,23+,24-,25+,26+/m1/s1
InChIKeyVAEMBNWVIAOFQG-ZMOPTYKHSA-N
XLogP3.35
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (CID 46218408) is cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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-acetamidoethyl]-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-acetamidoethyl]-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](C)NC(C)=O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is VAEMBNWVIAOFQG-ZMOPTYKHSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-5-6-15-29-27(34)19(2)16-26(33)25(17-22-11-8-7-9-12-22)31-28(35)24-14-10-13-23(18-24)20(3)30-21(4)32/h7-9,11-12,19-20,23-26,33H,5-6,10,13-18H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t19-,20+,23+,24-,25+,26+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1S)-1-acetamidoethyl]-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-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 3.35, 13 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-acetamidoethyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46218408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).