1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H41N7O4 — CID 165163646

IUPAC1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-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)CCC(=O)N3CCCC3C)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40)
InChIKeyJDLUWZISPBRGCX-UHFFFAOYSA-N
MW575.71 g/mol
LogP2.17
Rot. Bonds10

About 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163646) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165163646
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-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)CCC(=O)N3CCCC3C)C2)cc1
InChIInChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40)
InChIKeyJDLUWZISPBRGCX-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163646) is 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-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)CCC(=O)N3CCCC3C)C2)cc1.
What is the InChIKey of 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is JDLUWZISPBRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-20-5-4-14-37(20)29(39)13-11-25(32)31(41)38-19-23(15-21-6-9-24(42-3)10-7-21)17-28(38)30(40)33-18-22-8-12-27-26(16-22)34-35-36(27)2/h6-10,12,16,20,23,25,28H,4-5,11,13-15,17-19,32H2,1-3H3,(H,33,40).
What are the key properties of 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?
1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).