cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide

C34H51N3O3 — CID 46844429

IUPACcis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C34H51N3O3/c1-7-32(39)37(6)34(4,5)29-18-12-17-28(21-29)33(40)36-30(20-25-13-9-8-10-14-25)31(38)23-35-22-26-15-11-16-27(19-26)24(2)3/h8-11,13-16,19,24,28-31,35,38H,7,12,17-18,20-23H2,1-6H3,(H,36,40)/t28-,29+,30+,31+/m1/s1
InChIKeyLVGZIFOZGQDLRO-BHSUFKTOSA-N
MW549.80 g/mol
LogP5.44
Rot. Bonds13

About cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide

cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46844429) has the molecular formula C34H51N3O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID46844429
Molecular FormulaC34H51N3O3
Molecular Weight549.80 g/mol
Exact Mass549.39
IUPAC Namecis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C34H51N3O3/c1-7-32(39)37(6)34(4,5)29-18-12-17-28(21-29)33(40)36-30(20-25-13-9-8-10-14-25)31(38)23-35-22-26-15-11-16-27(19-26)24(2)3/h8-11,13-16,19,24,28-31,35,38H,7,12,17-18,20-23H2,1-6H3,(H,36,40)/t28-,29+,30+,31+/m1/s1
InChIKeyLVGZIFOZGQDLRO-BHSUFKTOSA-N
XLogP5.44
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide (CID 46844429) is cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide is CCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1.
What is the InChIKey of cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is LVGZIFOZGQDLRO-BHSUFKTOSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-7-32(39)37(6)34(4,5)29-18-12-17-28(21-29)33(40)36-30(20-25-13-9-8-10-14-25)31(38)23-35-22-26-15-11-16-27(19-26)24(2)3/h8-11,13-16,19,24,28-31,35,38H,7,12,17-18,20-23H2,1-6H3,(H,36,40)/t28-,29+,30+,31+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 549.80 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-[methyl(propanoyl)amino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46844429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).