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

C33H49N3O3 — CID 46881692

IUPACcis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C33H49N3O3/c1-6-31(38)36-33(4,5)28-17-11-16-27(20-28)32(39)35-29(19-24-12-8-7-9-13-24)30(37)22-34-21-25-14-10-15-26(18-25)23(2)3/h7-10,12-15,18,23,27-30,34,37H,6,11,16-17,19-22H2,1-5H3,(H,35,39)(H,36,38)/t27-,28+,29+,30+/m1/s1
InChIKeyPCVULHPMCAPMCJ-RYTSNQFKSA-N
MW535.77 g/mol
LogP5.10
Rot. Bonds13

About cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(propanoylamino)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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 46881692) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 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-(propanoylamino)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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
PubChem CID46881692
Molecular FormulaC33H49N3O3
Molecular Weight535.77 g/mol
Exact Mass535.38
IUPAC Namecis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide
SMILESCCC(=O)NC(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIInChI=1S/C33H49N3O3/c1-6-31(38)36-33(4,5)28-17-11-16-27(20-28)32(39)35-29(19-24-12-8-7-9-13-24)30(37)22-34-21-25-14-10-15-26(18-25)23(2)3/h7-10,12-15,18,23,27-30,34,37H,6,11,16-17,19-22H2,1-5H3,(H,35,39)(H,36,38)/t27-,28+,29+,30+/m1/s1
InChIKeyPCVULHPMCAPMCJ-RYTSNQFKSA-N
XLogP5.10
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.77
LogP ≤ 55.10
H-Bond Donors ≤ 54
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-(propanoylamino)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-(propanoylamino)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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide (CID 46881692) is cis-(1R,3S)-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-3-[2-(propanoylamino)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-(propanoylamino)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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide is CCC(=O)NC(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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is PCVULHPMCAPMCJ-RYTSNQFKSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-6-31(38)36-33(4,5)28-17-11-16-27(20-28)32(39)35-29(19-24-12-8-7-9-13-24)30(37)22-34-21-25-14-10-15-26(18-25)23(2)3/h7-10,12-15,18,23,27-30,34,37H,6,11,16-17,19-22H2,1-5H3,(H,35,39)(H,36,38)/t27-,28+,29+,30+/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-(propanoylamino)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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 535.77 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 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-(propanoylamino)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46881692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).