(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide

C26H29N3O4S — CID 87345171

IUPAC(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccco1)C(=O)NCC#N
InChIInChI=1S/C26H29N3O4S/c1-18(2)17-23(26(30)28-15-14-27)29-25(24-5-4-16-33-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)34(3,31)32/h4-13,16,18,23,25,29H,15,17H2,1-3H3,(H,28,30)/t23-,25-/m0/s1
InChIKeyPLEHXWXPNYXHRZ-ZCYQVOJMSA-N
MW479.60 g/mol
LogP4.08
Rot. Bonds10

About (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide

(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide (PubChem CID 87345171) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
PubChem CID87345171
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccco1)C(=O)NCC#N
InChIInChI=1S/C26H29N3O4S/c1-18(2)17-23(26(30)28-15-14-27)29-25(24-5-4-16-33-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)34(3,31)32/h4-13,16,18,23,25,29H,15,17H2,1-3H3,(H,28,30)/t23-,25-/m0/s1
InChIKeyPLEHXWXPNYXHRZ-ZCYQVOJMSA-N
XLogP4.08
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505
(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
CID 91615072
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-propan-2-ylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152443
(2S)-N-(cyanomethyl)-2-[[(1S)-1-[4-(4-ethylsulfonylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-methylpentanamide
CID 87345511
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492
(2S)-N-[cyano(phenyl)methyl]-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 15985697
(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87345560

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide (CID 87345171) is (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccco1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The InChIKey is PLEHXWXPNYXHRZ-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18(2)17-23(26(30)28-15-14-27)29-25(24-5-4-16-33-24)21-8-6-19(7-9-21)20-10-12-22(13-11-20)34(3,31)32/h4-13,16,18,23,25,29H,15,17H2,1-3H3,(H,28,30)/t23-,25-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide has a molecular weight of 479.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 87345171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).