tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate

C30H42N8O4S — CID 25053322

IUPACtert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C30H42N8O4S/c1-30(2,3)42-29(39)36-15-11-25(12-16-36)19-38(43(40,41)28-21-34(4)23-33-28)14-6-13-37(20-27-18-32-22-35(27)5)26-9-7-24(17-31)8-10-26/h7-10,18,21-23,25H,6,11-16,19-20H2,1-5H3
InChIKeyNCNZQKDPRPROIL-UHFFFAOYSA-N
MW610.79 g/mol
LogP3.76
Rot. Bonds11

About tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 25053322) has the molecular formula C30H42N8O4S and a molecular weight of 610.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID25053322
Molecular FormulaC30H42N8O4S
Molecular Weight610.79 g/mol
Exact Mass610.30
IUPAC Nametert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C30H42N8O4S/c1-30(2,3)42-29(39)36-15-11-25(12-16-36)19-38(43(40,41)28-21-34(4)23-33-28)14-6-13-37(20-27-18-32-22-35(27)5)26-9-7-24(17-31)8-10-26/h7-10,18,21-23,25H,6,11-16,19-20H2,1-5H3
InChIKeyNCNZQKDPRPROIL-UHFFFAOYSA-N
XLogP3.76
TPSA129.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 25053322) is tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate is Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is NCNZQKDPRPROIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O4S/c1-30(2,3)42-29(39)36-15-11-25(12-16-36)19-38(43(40,41)28-21-34(4)23-33-28)14-6-13-37(20-27-18-32-22-35(27)5)26-9-7-24(17-31)8-10-26/h7-10,18,21-23,25H,6,11-16,19-20H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 610.79 g/mol, XLogP of 3.76, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]propyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 25053322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).