benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C25H34N6O5 — CID 71455494

IUPACbenzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C25H34N6O5/c1-25(2,3)36-23(33)26-14-19-15-31(28-27-19)20-13-21(22(32)29-11-7-8-12-29)30(16-20)24(34)35-17-18-9-5-4-6-10-18/h4-6,9-10,15,20-21H,7-8,11-14,16-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1
InChIKeyLWHMUBUYHQTDMK-SFTDATJTSA-N
MW498.58 g/mol
LogP2.88
Rot. Bonds6

About benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 71455494) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID71455494
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Namebenzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C25H34N6O5/c1-25(2,3)36-23(33)26-14-19-15-31(28-27-19)20-13-21(22(32)29-11-7-8-12-29)30(16-20)24(34)35-17-18-9-5-4-6-10-18/h4-6,9-10,15,20-21H,7-8,11-14,16-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1
InChIKeyLWHMUBUYHQTDMK-SFTDATJTSA-N
XLogP2.88
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 71455494) is benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1.
What is the InChIKey of benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is LWHMUBUYHQTDMK-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-25(2,3)36-23(33)26-14-19-15-31(28-27-19)20-13-21(22(32)29-11-7-8-12-29)30(16-20)24(34)35-17-18-9-5-4-6-10-18/h4-6,9-10,15,20-21H,7-8,11-14,16-17H2,1-3H3,(H,26,33)/t20-,21-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71455494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).