tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate

C32H44N8O4S — CID 25053582

IUPACtert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C32H44N8O4S/c1-32(2,3)44-31(41)38-15-13-25(14-16-38)19-40(45(42,43)30-21-36(4)23-35-30)29-8-6-7-28(29)39(20-27-18-34-22-37(27)5)26-11-9-24(17-33)10-12-26/h9-12,18,21-23,25,28-29H,6-8,13-16,19-20H2,1-5H3/t28-,29-/m0/s1
InChIKeyHTVYEPVXFRUYAF-VMPREFPWSA-N
MW636.82 g/mol
LogP4.29
Rot. Bonds9

About tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 25053582) has the molecular formula C32H44N8O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID25053582
Molecular FormulaC32H44N8O4S
Molecular Weight636.82 g/mol
Exact Mass636.32
IUPAC Nametert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIInChI=1S/C32H44N8O4S/c1-32(2,3)44-31(41)38-15-13-25(14-16-38)19-40(45(42,43)30-21-36(4)23-35-30)29-8-6-7-28(29)39(20-27-18-34-22-37(27)5)26-11-9-24(17-33)10-12-26/h9-12,18,21-23,25,28-29H,6-8,13-16,19-20H2,1-5H3/t28-,29-/m0/s1
InChIKeyHTVYEPVXFRUYAF-VMPREFPWSA-N
XLogP4.29
TPSA129.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[(1S,3R)-3-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 25053638
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
N-benzyl-N-[5-[4-chloro-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclooctyl]-1-methylimidazole-4-sulfonamide
CID 123911864
tert-butyl 2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]acetate
CID 24777272
methyl 4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 24777017
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl 4-[(Z)-3-(4-cyanophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 68715497
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate (CID 25053582) is tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate is Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)[C@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1.
What is the InChIKey of tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is HTVYEPVXFRUYAF-VMPREFPWSA-N. The full InChI is InChI=1S/C32H44N8O4S/c1-32(2,3)44-31(41)38-15-13-25(14-16-38)19-40(45(42,43)30-21-36(4)23-35-30)29-8-6-7-28(29)39(20-27-18-34-22-37(27)5)26-11-9-24(17-33)10-12-26/h9-12,18,21-23,25,28-29H,6-8,13-16,19-20H2,1-5H3/t28-,29-/m0/s1.
What are the key properties of tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 636.82 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1S,2S)-2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]cyclopentyl]-(1-methylimidazol-4-yl)sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 25053582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).