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

C28H30FN3O3S — CID 59715505

IUPAC(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@H](c1ccc(F)cc1)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C28H30FN3O3S/c1-19(2)18-26(28(33)31-17-16-30)32-27(23-8-12-24(29)13-9-23)22-6-4-20(5-7-22)21-10-14-25(15-11-21)36(3,34)35/h4-15,19,26-27,32H,17-18H2,1-3H3,(H,31,33)/t26-,27-/m0/s1
InChIKeyPFMQMFQIVYJLGD-SVBPBHIXSA-N
MW507.63 g/mol
LogP4.63
Rot. Bonds10

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

(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide (PubChem CID 59715505) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
PubChem CID59715505
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](N[C@H](c1ccc(F)cc1)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)NCC#N
InChIInChI=1S/C28H30FN3O3S/c1-19(2)18-26(28(33)31-17-16-30)32-27(23-8-12-24(29)13-9-23)22-6-4-20(5-7-22)21-10-14-25(15-11-21)36(3,34)35/h4-15,19,26-27,32H,17-18H2,1-3H3,(H,31,33)/t26-,27-/m0/s1
InChIKeyPFMQMFQIVYJLGD-SVBPBHIXSA-N
XLogP4.63
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
CID 91615072
(2S)-N-(cyanomethyl)-2-[[(S)-furan-2-yl-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 87345171
N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(3-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 74078084
(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
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
(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-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
(2S)-2-[[(S)-(4-bromophenyl)-(2,4-difluorophenyl)methyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86590551
(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)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide (CID 59715505) is (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide is CC(C)C[C@H](N[C@H](c1ccc(F)cc1)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
The InChIKey is PFMQMFQIVYJLGD-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-19(2)18-26(28(33)31-17-16-30)32-27(23-8-12-24(29)13-9-23)22-6-4-20(5-7-22)21-10-14-25(15-11-21)36(3,34)35/h4-15,19,26-27,32H,17-18H2,1-3H3,(H,31,33)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide has a molecular weight of 507.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 59715505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).