tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate

C28H37N7O4 — CID 71457236

IUPACtert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C28H37N7O4/c1-28(2,3)39-27(38)30-17-21-18-35(32-31-21)23-15-24(26(37)33-14-8-12-22(33)16-29)34(19-23)25(36)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,18,22-24H,7-8,11-15,17,19H2,1-3H3,(H,30,38)/t22-,23-,24-/m0/s1
InChIKeyHMJOYYGIKBZMGB-HJOGWXRNSA-N
MW535.65 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate (PubChem CID 71457236) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
PubChem CID71457236
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Nametert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1
InChIInChI=1S/C28H37N7O4/c1-28(2,3)39-27(38)30-17-21-18-35(32-31-21)23-15-24(26(37)33-14-8-12-22(33)16-29)34(19-23)25(36)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,18,22-24H,7-8,11-15,17,19H2,1-3H3,(H,30,38)/t22-,23-,24-/m0/s1
InChIKeyHMJOYYGIKBZMGB-HJOGWXRNSA-N
XLogP2.98
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCC[C@H]3C#N)N(C(=O)CCCc3ccccc3)C2)nn1.
What is the InChIKey of tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
The InChIKey is HMJOYYGIKBZMGB-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-28(2,3)39-27(38)30-17-21-18-35(32-31-21)23-15-24(26(37)33-14-8-12-22(33)16-29)34(19-23)25(36)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,18,22-24H,7-8,11-15,17,19H2,1-3H3,(H,30,38)/t22-,23-,24-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 71457236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).