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

C30H36N8O3 — CID 139553289

IUPAC1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(C#N)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C30H36N8O3/c1-36-26-10-8-22(15-25(26)34-35-36)18-33-29(40)27-16-23(14-20-4-6-21(17-31)7-5-20)19-38(27)30(41)24(32)9-11-28(39)37-12-2-3-13-37/h4-8,10,15,23-24,27H,2-3,9,11-14,16,18-19,32H2,1H3,(H,33,40)
InChIKeyKBFBUYMBEQSGLF-UHFFFAOYSA-N
MW556.67 g/mol
LogP1.65
Rot. Bonds9

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

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553289) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID139553289
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(Cc4ccc(C#N)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C30H36N8O3/c1-36-26-10-8-22(15-25(26)34-35-36)18-33-29(40)27-16-23(14-20-4-6-21(17-31)7-5-20)19-38(27)30(41)24(32)9-11-28(39)37-12-2-3-13-37/h4-8,10,15,23-24,27H,2-3,9,11-14,16,18-19,32H2,1H3,(H,33,40)
InChIKeyKBFBUYMBEQSGLF-UHFFFAOYSA-N
XLogP1.65
TPSA150.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553289) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(C#N)cc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KBFBUYMBEQSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-36-26-10-8-22(15-25(26)34-35-36)18-33-29(40)27-16-23(14-20-4-6-21(17-31)7-5-20)19-38(27)30(41)24(32)9-11-28(39)37-12-2-3-13-37/h4-8,10,15,23-24,27H,2-3,9,11-14,16,18-19,32H2,1H3,(H,33,40).
What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.67 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).