tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

C27H37N7O4S — CID 144712906

IUPACtert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)ccc1S(=O)N(C)C
InChIInChI=1S/C27H37N7O4S/c1-18-17-19(7-8-21(18)39(37)33(5)6)31-23(29)22-20(9-14-30-24(22)35)32-27(10-13-28)11-15-34(16-12-27)25(36)38-26(2,3)4/h7-9,14,17H,10-12,15-16H2,1-6H3,(H2,29,31)(H2,30,32,35)
InChIKeyBCSPCSGWJPOOCG-UHFFFAOYSA-N
MW555.71 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 144712906) has the molecular formula C27H37N7O4S and a molecular weight of 555.71 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID144712906
Molecular FormulaC27H37N7O4S
Molecular Weight555.71 g/mol
Exact Mass555.26
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)ccc1S(=O)N(C)C
InChIInChI=1S/C27H37N7O4S/c1-18-17-19(7-8-21(18)39(37)33(5)6)31-23(29)22-20(9-14-30-24(22)35)32-27(10-13-28)11-15-34(16-12-27)25(36)38-26(2,3)4/h7-9,14,17H,10-12,15-16H2,1-6H3,(H2,29,31)(H2,30,32,35)
InChIKeyBCSPCSGWJPOOCG-UHFFFAOYSA-N
XLogP3.40
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 144712906) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)ccc1S(=O)N(C)C.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is BCSPCSGWJPOOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4S/c1-18-17-19(7-8-21(18)39(37)33(5)6)31-23(29)22-20(9-14-30-24(22)35)32-27(10-13-28)11-15-34(16-12-27)25(36)38-26(2,3)4/h7-9,14,17H,10-12,15-16H2,1-6H3,(H2,29,31)(H2,30,32,35).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 555.71 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 144712906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).