1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H41N7O4 — CID 165163386

IUPAC1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CC(C)C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20(30(40)37-12-4-5-13-37)14-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)29(39)33-18-22-8-11-27-26(16-22)34-35-36(27)2/h6-11,16,20,23,25,28H,4-5,12-15,17-19,32H2,1-3H3,(H,33,39)
InChIKeyZIEIXWPXCJJOIC-UHFFFAOYSA-N
MW575.71 g/mol
LogP2.03
Rot. Bonds10

About 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163386) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165163386
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CC(C)C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20(30(40)37-12-4-5-13-37)14-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)29(39)33-18-22-8-11-27-26(16-22)34-35-36(27)2/h6-11,16,20,23,25,28H,4-5,12-15,17-19,32H2,1-3H3,(H,33,39)
InChIKeyZIEIXWPXCJJOIC-UHFFFAOYSA-N
XLogP2.03
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.71
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163386) is 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C(N)CC(C)C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZIEIXWPXCJJOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-20(30(40)37-12-4-5-13-37)14-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)29(39)33-18-22-8-11-27-26(16-22)34-35-36(27)2/h6-11,16,20,23,25,28H,4-5,12-15,17-19,32H2,1-3H3,(H,33,39).
What are the key properties of 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).