(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide

C26H25N3O2 — CID 11080121

IUPAC(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeySWPXTIFAGIZWNX-QHCPKHFHSA-N
MW411.51 g/mol
LogP3.49
Rot. Bonds8

About (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide

(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide (PubChem CID 11080121) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
PubChem CID11080121
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1
InChIInChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1
InChIKeySWPXTIFAGIZWNX-QHCPKHFHSA-N
XLogP3.49
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide (CID 11080121) is (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide is Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCC#N)c1.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide?
The InChIKey is SWPXTIFAGIZWNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-19-9-8-10-20(17-19)18-23(25(30)28-16-15-27)29-26(31)24(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-14,17,23-24H,16,18H2,1H3,(H,28,30)(H,29,31)/t23-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide?
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide has a molecular weight of 411.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 11080121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).