(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide

C38H51F3N6O4 — CID 57232419

IUPAC(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide
SMILESCC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)Cc2ccccc2)cn1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H51F3N6O4/c1-25(2)14-19-34(48)32(21-27-12-8-5-9-13-27)45-35(49)33(46(3)37(51)44-29-17-15-28(16-18-29)38(39,40)41)22-30-23-47(24-43-30)36(50)31(42)20-26-10-6-4-7-11-26/h4,6-7,10-11,15-18,23-25,27,31-34,48H,5,8-9,12-14,19-22,42H2,1-3H3,(H,44,51)(H,45,49)/t31-,32-,33-,34-/m0/s1
InChIKeyHZUVBYZSGAEREF-CUPIEXAXSA-N
MW712.86 g/mol
LogP6.44
Rot. Bonds15

About (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide

(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide (PubChem CID 57232419) has the molecular formula C38H51F3N6O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide
PubChem CID57232419
Molecular FormulaC38H51F3N6O4
Molecular Weight712.86 g/mol
Exact Mass712.39
IUPAC Name(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide
SMILESCC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)Cc2ccccc2)cn1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H51F3N6O4/c1-25(2)14-19-34(48)32(21-27-12-8-5-9-13-27)45-35(49)33(46(3)37(51)44-29-17-15-28(16-18-29)38(39,40)41)22-30-23-47(24-43-30)36(50)31(42)20-26-10-6-4-7-11-26/h4,6-7,10-11,15-18,23-25,27,31-34,48H,5,8-9,12-14,19-22,42H2,1-3H3,(H,44,51)(H,45,49)/t31-,32-,33-,34-/m0/s1
InChIKeyHZUVBYZSGAEREF-CUPIEXAXSA-N
XLogP6.44
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide?
The IUPAC name of (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide (CID 57232419) is (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide.
What is the SMILES notation for (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide?
The canonical SMILES for (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide is CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cn(C(=O)[C@@H](N)Cc2ccccc2)cn1)N(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide?
The InChIKey is HZUVBYZSGAEREF-CUPIEXAXSA-N. The full InChI is InChI=1S/C38H51F3N6O4/c1-25(2)14-19-34(48)32(21-27-12-8-5-9-13-27)45-35(49)33(46(3)37(51)44-29-17-15-28(16-18-29)38(39,40)41)22-30-23-47(24-43-30)36(50)31(42)20-26-10-6-4-7-11-26/h4,6-7,10-11,15-18,23-25,27,31-34,48H,5,8-9,12-14,19-22,42H2,1-3H3,(H,44,51)(H,45,49)/t31-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide?
(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide has a molecular weight of 712.86 g/mol, XLogP of 6.44, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]propanamide is sourced from PubChem (CID 57232419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).