(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide

C26H29N3O3S2 — CID 91615072

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccsc1)C(=O)NCC#N
InChIInChI=1S/C26H29N3O3S2/c1-18(2)16-24(26(30)28-14-13-27)29-25(22-12-15-33-17-22)21-6-4-19(5-7-21)20-8-10-23(11-9-20)34(3,31)32/h4-12,15,17-18,24-25,29H,14,16H2,1-3H3,(H,28,30)/t24-,25?/m0/s1
InChIKeyNPSLCOSLXFNWJG-SKCDSABHSA-N
MW495.67 g/mol
LogP4.55
Rot. Bonds10

About (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide (PubChem CID 91615072) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
PubChem CID91615072
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccsc1)C(=O)NCC#N
InChIInChI=1S/C26H29N3O3S2/c1-18(2)16-24(26(30)28-14-13-27)29-25(22-12-15-33-17-22)21-6-4-19(5-7-21)20-8-10-23(11-9-20)34(3,31)32/h4-12,15,17-18,24-25,29H,14,16H2,1-3H3,(H,28,30)/t24-,25?/m0/s1
InChIKeyNPSLCOSLXFNWJG-SKCDSABHSA-N
XLogP4.55
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[(S)-(4-fluorophenyl)-[4-(4-methylsulfonylphenyl)phenyl]methyl]amino]-4-methylpentanamide
CID 59715505
(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
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-(2-methoxy-4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345585
(2S)-2-[[(1S)-1-[4-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87345560
(2S)-2-[[(S)-(4-bromophenyl)-thiophen-3-ylmethyl]amino]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 67298518
(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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide (CID 91615072) is (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide is CC(C)C[C@H](NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)c1ccsc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide?
The InChIKey is NPSLCOSLXFNWJG-SKCDSABHSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-18(2)16-24(26(30)28-14-13-27)29-25(22-12-15-33-17-22)21-6-4-19(5-7-21)20-8-10-23(11-9-20)34(3,31)32/h4-12,15,17-18,24-25,29H,14,16H2,1-3H3,(H,28,30)/t24-,25?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide has a molecular weight of 495.67 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[[4-(4-methylsulfonylphenyl)phenyl]-thiophen-3-ylmethyl]amino]pentanamide is sourced from PubChem (CID 91615072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).