methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate

C34H35N5O4 — CID 70294770

IUPACmethyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CCC[C@@H](C#N)N(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](Cc2cccc(C)c2)C(N)=O)n1
InChIInChI=1S/C34H35N5O4/c1-24-11-9-12-25(21-24)22-30(32(36)40)39(28(23-35)17-10-19-38-20-18-29(37-38)34(42)43-2)33(41)31(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-9,11-16,18,20-21,28,30-31H,10,17,19,22H2,1-2H3,(H2,36,40)/t28-,30-/m0/s1
InChIKeyNUZHSCGGBHPYLE-JDXGNMNLSA-N
MW577.69 g/mol
LogP4.41
Rot. Bonds13

About methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate

methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate (PubChem CID 70294770) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate
PubChem CID70294770
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Namemethyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CCC[C@@H](C#N)N(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](Cc2cccc(C)c2)C(N)=O)n1
InChIInChI=1S/C34H35N5O4/c1-24-11-9-12-25(21-24)22-30(32(36)40)39(28(23-35)17-10-19-38-20-18-29(37-38)34(42)43-2)33(41)31(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-9,11-16,18,20-21,28,30-31H,10,17,19,22H2,1-2H3,(H2,36,40)/t28-,30-/m0/s1
InChIKeyNUZHSCGGBHPYLE-JDXGNMNLSA-N
XLogP4.41
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate (CID 70294770) is methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CCC[C@@H](C#N)N(C(=O)C(c2ccccc2)c2ccccc2)[C@@H](Cc2cccc(C)c2)C(N)=O)n1.
What is the InChIKey of methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate?
The InChIKey is NUZHSCGGBHPYLE-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-24-11-9-12-25(21-24)22-30(32(36)40)39(28(23-35)17-10-19-38-20-18-29(37-38)34(42)43-2)33(41)31(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-9,11-16,18,20-21,28,30-31H,10,17,19,22H2,1-2H3,(H2,36,40)/t28-,30-/m0/s1.
What are the key properties of methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate?
methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4S)-4-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]-(2,2-diphenylacetyl)amino]-4-cyanobutyl]pyrazole-3-carboxylate is sourced from PubChem (CID 70294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).