cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C29H39N3O5 — CID 139642157

IUPACcyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES[2H]CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[NH3+]C1CCCCC1
InChIInChI=1S/C23H26N2O5.C6H13N/c1-24(23(29)30-16-18-11-6-3-7-12-18)20(15-17-9-4-2-5-10-17)21(26)25-14-8-13-19(25)22(27)28;7-6-4-2-1-3-5-6/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,27,28);6H,1-5,7H2/t19-,20-;/m0./s1/i1D;
InChIKeyAFIXYZVAWWOPKK-KLKXXKAESA-N
MW510.65 g/mol
LogP2.17
Rot. Bonds8

About cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 139642157) has the molecular formula C29H39N3O5 and a molecular weight of 510.65 g/mol. Its IUPAC name is cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID139642157
Molecular FormulaC29H39N3O5
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Namecyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES[2H]CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[NH3+]C1CCCCC1
InChIInChI=1S/C23H26N2O5.C6H13N/c1-24(23(29)30-16-18-11-6-3-7-12-18)20(15-17-9-4-2-5-10-17)21(26)25-14-8-13-19(25)22(27)28;7-6-4-2-1-3-5-6/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,27,28);6H,1-5,7H2/t19-,20-;/m0./s1/i1D;
InChIKeyAFIXYZVAWWOPKK-KLKXXKAESA-N
XLogP2.17
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249573
benzyl N-[(2R)-1-[(2S)-2-[(2S)-2-formylpyrrolidin-1-ium-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249945
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2S)-1-[(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 11902950
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 10437174
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-N-methylpyrrolidine-2-carboxamide
CID 14189345
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 15385777
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138

Frequently Asked Questions

What is the IUPAC name of cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 139642157) is cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is [2H]CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-].[NH3+]C1CCCCC1.
What is the InChIKey of cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AFIXYZVAWWOPKK-KLKXXKAESA-N. The full InChI is InChI=1S/C23H26N2O5.C6H13N/c1-24(23(29)30-16-18-11-6-3-7-12-18)20(15-17-9-4-2-5-10-17)21(26)25-14-8-13-19(25)22(27)28;7-6-4-2-1-3-5-6/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,27,28);6H,1-5,7H2/t19-,20-;/m0./s1/i1D;.
What are the key properties of cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 510.65 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylazanium;(2S)-1-[(2S)-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139642157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).