tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C25H32N6O4S — CID 137288603

IUPACtert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCS(=O)c1ccc(/N=C(\N)c2c(N)c([C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3CC#N)c[nH]c2=O)cc1
InChIInChI=1S/C25H32N6O4S/c1-25(2,3)35-24(33)31-12-10-15(9-11-26)19(14-31)18-13-29-23(32)20(21(18)27)22(28)30-16-5-7-17(8-6-16)36(4)34/h5-8,13,15,19H,9-10,12,14H2,1-4H3,(H2,28,30)(H3,27,29,32)/t15-,19-,36?/m1/s1
InChIKeyIZQDRVVSUSJNBV-FRKXJIJYSA-N
MW512.64 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 137288603) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID137288603
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Nametert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCS(=O)c1ccc(/N=C(\N)c2c(N)c([C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3CC#N)c[nH]c2=O)cc1
InChIInChI=1S/C25H32N6O4S/c1-25(2,3)35-24(33)31-12-10-15(9-11-26)19(14-31)18-13-29-23(32)20(21(18)27)22(28)30-16-5-7-17(8-6-16)36(4)34/h5-8,13,15,19H,9-10,12,14H2,1-4H3,(H2,28,30)(H3,27,29,32)/t15-,19-,36?/m1/s1
InChIKeyIZQDRVVSUSJNBV-FRKXJIJYSA-N
XLogP2.99
TPSA167.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.99
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 (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 137288603) is tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CS(=O)c1ccc(/N=C(\N)c2c(N)c([C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3CC#N)c[nH]c2=O)cc1.
What is the InChIKey of tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is IZQDRVVSUSJNBV-FRKXJIJYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-25(2,3)35-24(33)31-12-10-15(9-11-26)19(14-31)18-13-29-23(32)20(21(18)27)22(28)30-16-5-7-17(8-6-16)36(4)34/h5-8,13,15,19H,9-10,12,14H2,1-4H3,(H2,28,30)(H3,27,29,32)/t15-,19-,36?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[4-amino-5-[N'-(4-methylsulfinylphenyl)carbamimidoyl]-6-oxo-1H-pyridin-3-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 137288603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).