(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide

C27H28N4O2 — CID 102024306

IUPAC(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
SMILESCc1cc(CN)cc(C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C27H28N4O2/c1-19-14-20(16-21(15-19)18-29)17-24(26(32)30-13-12-28)31-27(33)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,24-25H,13,17-18,29H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyWTEIZWRRDVIOCC-XMMPIXPASA-N
MW440.55 g/mol
LogP2.95
Rot. Bonds9

About (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide

(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide (PubChem CID 102024306) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
PubChem CID102024306
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide
SMILESCc1cc(CN)cc(C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C27H28N4O2/c1-19-14-20(16-21(15-19)18-29)17-24(26(32)30-13-12-28)31-27(33)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,24-25H,13,17-18,29H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyWTEIZWRRDVIOCC-XMMPIXPASA-N
XLogP2.95
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(5-methyl-3-pyridinyl)propanamide
CID 10884139
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
2-[[(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoyl]amino]ethyl-dimethylazanium
CID 2366827
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
3-cyano-2-[(2,2-diphenylacetyl)amino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 70279878
N-(cyanomethyl)-3-(3,5-dimethylphenyl)-2-[(2-morpholin-4-yl-2-pyridin-4-ylacetyl)amino]propanamide
CID 75183280
(2S)-N-[(1R)-1-cyano-2-[[3-(hydroxymethyl)phenyl]methoxy]ethyl]-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
CID 11092936
2-[4-[[[3-(3-cyanophenyl)-2-[(2,2-diphenylacetyl)amino]propanoyl]amino]methyl]phenyl]acetic acid
CID 67614567
3-[(4S)-4-cyano-4-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]butyl]benzoic acid
CID 11827945

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The IUPAC name of (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide (CID 102024306) is (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide.
What is the SMILES notation for (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The canonical SMILES for (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide is Cc1cc(CN)cc(C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
The InChIKey is WTEIZWRRDVIOCC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O2/c1-19-14-20(16-21(15-19)18-29)17-24(26(32)30-13-12-28)31-27(33)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,14-16,24-25H,13,17-18,29H2,1H3,(H,30,32)(H,31,33)/t24-/m1/s1.
What are the key properties of (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide?
(2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide has a molecular weight of 440.55 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(aminomethyl)-5-methylphenyl]-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]propanamide is sourced from PubChem (CID 102024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).