tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate

C31H45N7O4 — CID 71451902

IUPACtert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1
InChIInChI=1S/C31H45N7O4/c1-31(2,3)42-30(41)36-18-16-34(17-19-36)21-25-22-38(33-32-25)26-20-27(29(40)35-14-7-8-15-35)37(23-26)28(39)13-9-12-24-10-5-4-6-11-24/h4-6,10-11,22,26-27H,7-9,12-21,23H2,1-3H3/t26-,27-/m0/s1
InChIKeyLPMUXXBRNGPFML-SVBPBHIXSA-N
MW579.75 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 71451902) has the molecular formula C31H45N7O4 and a molecular weight of 579.75 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID71451902
Molecular FormulaC31H45N7O4
Molecular Weight579.75 g/mol
Exact Mass579.35
IUPAC Nametert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1
InChIInChI=1S/C31H45N7O4/c1-31(2,3)42-30(41)36-18-16-34(17-19-36)21-25-22-38(33-32-25)26-20-27(29(40)35-14-7-8-15-35)37(23-26)28(39)13-9-12-24-10-5-4-6-11-24/h4-6,10-11,22,26-27H,7-9,12-21,23H2,1-3H3/t26-,27-/m0/s1
InChIKeyLPMUXXBRNGPFML-SVBPBHIXSA-N
XLogP3.12
TPSA104.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.75
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2s,4s)-4-[4-(4-Fluorophenyl)-1,2,3-Triazol-1-Yl]-2-Pyrrolidin-1-Ylcarbonyl-Pyrrolidin-1-Yl]-4-Phenyl-Butan-1-One
CID 70789754
1-[(2S,4S)-4-[4-(aminomethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 71450088
4-phenyl-1-[(2S,4S)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71451900
1-[(2S,4S)-4-[4-(2,4-difluorophenyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71451901
1-[(2S,4S)-4-(4-cyclopropyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71451939
4-phenyl-1-[(2S,4S)-4-[4-(piperazin-1-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71453723
1-[(2S,4S)-4-(4-cyclohexyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71453762
4-phenyl-1-[(2S,4R)-4-(4-phenyltriazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 71455456
benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 71455494
tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71457236
tert-butyl N-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71457237
1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 71457240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate (CID 71451902) is tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cn([C@H]3C[C@@H](C(=O)N4CCCC4)N(C(=O)CCCc4ccccc4)C3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is LPMUXXBRNGPFML-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H45N7O4/c1-31(2,3)42-30(41)36-18-16-34(17-19-36)21-25-22-38(33-32-25)26-20-27(29(40)35-14-7-8-15-35)37(23-26)28(39)13-9-12-24-10-5-4-6-11-24/h4-6,10-11,22,26-27H,7-9,12-21,23H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 579.75 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(3S,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).