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

C30H49N3O4 — CID 46217866

IUPACcis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-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](NC(C)=O)C(C)C)C1
InChIInChI=1S/C30H49N3O4/c1-6-7-16-31-29(36)21(4)17-27(35)26(18-23-12-9-8-10-13-23)33-30(37)25-15-11-14-24(19-25)28(20(2)3)32-22(5)34/h8-10,12-13,20-21,24-28,35H,6-7,11,14-19H2,1-5H3,(H,31,36)(H,32,34)(H,33,37)/t21-,24+,25-,26+,27+,28+/m1/s1
InChIKeyYCKCGNOTIFRWCX-BLBYSKFESA-N
MW515.74 g/mol
LogP3.98
Rot. Bonds14

About cis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-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-2-methylpropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46217866) has the molecular formula C30H49N3O4 and a molecular weight of 515.74 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-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-2-methylpropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
PubChem CID46217866
Molecular FormulaC30H49N3O4
Molecular Weight515.74 g/mol
Exact Mass515.37
IUPAC Namecis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-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](NC(C)=O)C(C)C)C1
InChIInChI=1S/C30H49N3O4/c1-6-7-16-31-29(36)21(4)17-27(35)26(18-23-12-9-8-10-13-23)33-30(37)25-15-11-14-24(19-25)28(20(2)3)32-22(5)34/h8-10,12-13,20-21,24-28,35H,6-7,11,14-19H2,1-5H3,(H,31,36)(H,32,34)(H,33,37)/t21-,24+,25-,26+,27+,28+/m1/s1
InChIKeyYCKCGNOTIFRWCX-BLBYSKFESA-N
XLogP3.98
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.74
LogP ≤ 53.98
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-2-methylpropyl]-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-2-methylpropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide (CID 46217866) is cis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-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-2-methylpropyl]-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-2-methylpropyl]-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](NC(C)=O)C(C)C)C1.
What is the InChIKey of cis-(1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is YCKCGNOTIFRWCX-BLBYSKFESA-N. The full InChI is InChI=1S/C30H49N3O4/c1-6-7-16-31-29(36)21(4)17-27(35)26(18-23-12-9-8-10-13-23)33-30(37)25-15-11-14-24(19-25)28(20(2)3)32-22(5)34/h8-10,12-13,20-21,24-28,35H,6-7,11,14-19H2,1-5H3,(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-acetamido-2-methylpropyl]-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-2-methylpropyl]-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 3.98, 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-acetamido-2-methylpropyl]-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46217866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).