[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate

C31H35ClN2O3 — CID 175845056

IUPAC[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)N(C)[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C31H35ClN2O3/c1-22(30(36)34(2)28-20-12-11-19-27(28)33)21-29(35)37-31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)25-17-9-10-18-26(25)32/h3-10,13-18,22,27-28H,11-12,19-21,33H2,1-2H3/t22-,27+,28+/m1/s1
InChIKeyBPHOSPHYWZQZFP-WWEDSPNTSA-N
MW519.09 g/mol
LogP5.93
Rot. Bonds8

About [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate

[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate (PubChem CID 175845056) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Name[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate
PubChem CID175845056
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Name[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)N(C)[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C31H35ClN2O3/c1-22(30(36)34(2)28-20-12-11-19-27(28)33)21-29(35)37-31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)25-17-9-10-18-26(25)32/h3-10,13-18,22,27-28H,11-12,19-21,33H2,1-2H3/t22-,27+,28+/m1/s1
InChIKeyBPHOSPHYWZQZFP-WWEDSPNTSA-N
XLogP5.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate?
The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate (CID 175845056) is [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate?
The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate is C[C@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)N(C)[C@H]1CCCC[C@@H]1N.
What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate?
The InChIKey is BPHOSPHYWZQZFP-WWEDSPNTSA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-22(30(36)34(2)28-20-12-11-19-27(28)33)21-29(35)37-31(23-13-5-3-6-14-23,24-15-7-4-8-16-24)25-17-9-10-18-26(25)32/h3-10,13-18,22,27-28H,11-12,19-21,33H2,1-2H3/t22-,27+,28+/m1/s1.
What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate?
[(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 519.09 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-diphenylmethyl] (3R)-4-[[(1S,2S)-2-aminocyclohexyl]-methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 175845056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).