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

C30H49N3O4 — CID 46218410

IUPACcis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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](CCC)NC(C)=O)C1
InChIInChI=1S/C30H49N3O4/c1-5-7-17-31-29(36)21(3)18-28(35)27(19-23-13-9-8-10-14-23)33-30(37)25-16-11-15-24(20-25)26(12-6-2)32-22(4)34/h8-10,13-14,21,24-28,35H,5-7,11-12,15-20H2,1-4H3,(H,31,36)(H,32,34)(H,33,37)/t21-,24+,25-,26+,27+,28+/m1/s1
InChIKeyMNZXEFQVKNTQES-BLBYSKFESA-N
MW515.74 g/mol
LogP4.13
Rot. Bonds15

About cis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46218410) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
PubChem CID46218410
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC Namecis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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](CCC)NC(C)=O)C1
InChIInChI=1S/C30H49N3O4/c1-5-7-17-31-29(36)21(3)18-28(35)27(19-23-13-9-8-10-14-23)33-30(37)25-16-11-15-24(20-25)26(12-6-2)32-22(4)34/h8-10,13-14,21,24-28,35H,5-7,11-12,15-20H2,1-4H3,(H,31,36)(H,32,34)(H,33,37)/t21-,24+,25-,26+,27+,28+/m1/s1
InChIKeyMNZXEFQVKNTQES-BLBYSKFESA-N
XLogP4.13
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.74
LogP ≤ 54.13
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-acetamidobutyl]-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-acetamidobutyl]-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-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (CID 46218410) is cis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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-acetamidobutyl]-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-acetamidobutyl]-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](CCC)NC(C)=O)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is MNZXEFQVKNTQES-BLBYSKFESA-N. The full InChI is InChI=1S/C30H49N3O4/c1-5-7-17-31-29(36)21(3)18-28(35)27(19-23-13-9-8-10-14-23)33-30(37)25-16-11-15-24(20-25)26(12-6-2)32-22(4)34/h8-10,13-14,21,24-28,35H,5-7,11-12,15-20H2,1-4H3,(H,31,36)(H,32,34)(H,33,37)/t21-,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(1S)-1-acetamidobutyl]-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-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 515.74 g/mol, XLogP of 4.13, 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-acetamidobutyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46218410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).