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

C28H35N7O3 — CID 163882391

IUPAC1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H35N7O3/c1-33-24-11-9-19(15-23(24)31-32-33)17-30-27(37)25-16-21(20-7-3-2-4-8-20)18-35(25)28(38)22(29)10-12-26(36)34-13-5-6-14-34/h2-4,7-9,11,15,21-22,25H,5-6,10,12-14,16-18,29H2,1H3,(H,30,37)
InChIKeyPUJIGZHLOADCNM-UHFFFAOYSA-N
MW517.63 g/mol
LogP1.70
Rot. Bonds8

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

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 163882391) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID163882391
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H35N7O3/c1-33-24-11-9-19(15-23(24)31-32-33)17-30-27(37)25-16-21(20-7-3-2-4-8-20)18-35(25)28(38)22(29)10-12-26(36)34-13-5-6-14-34/h2-4,7-9,11,15,21-22,25H,5-6,10,12-14,16-18,29H2,1H3,(H,30,37)
InChIKeyPUJIGZHLOADCNM-UHFFFAOYSA-N
XLogP1.70
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide (CID 163882391) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(c4ccccc4)CN3C(=O)C(N)CCC(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is PUJIGZHLOADCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-33-24-11-9-19(15-23(24)31-32-33)17-30-27(37)25-16-21(20-7-3-2-4-8-20)18-35(25)28(38)22(29)10-12-26(36)34-13-5-6-14-34/h2-4,7-9,11,15,21-22,25H,5-6,10,12-14,16-18,29H2,1H3,(H,30,37).
What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide?
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163882391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).