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

C34H35N5O4 — CID 70297007

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

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

methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate (PubChem CID 70297007) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate
PubChem CID70297007
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC Namemethyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(CCC[C@@H](C#N)N[C@@H](Cc2cccc(C)c2)C(=O)NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C34H35N5O4/c1-24-11-9-12-25(21-24)22-30(36-28(23-35)17-10-19-39-20-18-29(38-39)34(42)43-2)32(40)37-33(41)31(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-9,11-16,18,20-21,28,30-31,36H,10,17,19,22H2,1-2H3,(H,37,40,41)/t28-,30-/m0/s1
InChIKeyHEGWYGXHOVRDBQ-JDXGNMNLSA-N
XLogP4.33
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945
3-[(3S)-3-cyano-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]propoxy]benzoic acid
CID 12968472
(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
methyl 3-[[(2R)-2-amino-3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]-3-oxopropyl]sulfanylmethyl]benzoate
CID 69265745
3-[[(2S)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methylsulfanyl]benzoic acid
CID 22951547
prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate
CID 11124883
N-[(3-methylphenyl)methyl]-2,2-diphenylacetamide
CID 38293786
N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(5-methyl-3-pyridinyl)propanamide
CID 10884139
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
CID 102024306

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate (CID 70297007) is methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate is COC(=O)c1ccn(CCC[C@@H](C#N)N[C@@H](Cc2cccc(C)c2)C(=O)NC(=O)C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate?
The InChIKey is HEGWYGXHOVRDBQ-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-24-11-9-12-25(21-24)22-30(36-28(23-35)17-10-19-39-20-18-29(38-39)34(42)43-2)32(40)37-33(41)31(26-13-5-3-6-14-26)27-15-7-4-8-16-27/h3-9,11-16,18,20-21,28,30-31,36H,10,17,19,22H2,1-2H3,(H,37,40,41)/t28-,30-/m0/s1.
What are the key properties of methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate?
methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate has a molecular weight of 577.69 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4S)-4-cyano-4-[[(2S)-1-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)-1-oxopropan-2-yl]amino]butyl]pyrazole-3-carboxylate is sourced from PubChem (CID 70297007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).