1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide

C27H37N9O3 — CID 165163414

IUPAC1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1CC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCC(=O)N2CCCC2)C1
InChIInChI=1S/C27H37N9O3/c1-33-20(9-10-30-33)13-19-15-24(26(38)29-16-18-5-7-23-22(14-18)31-32-34(23)2)36(17-19)27(39)21(28)6-8-25(37)35-11-3-4-12-35/h5,7,9-10,14,19,21,24H,3-4,6,8,11-13,15-17,28H2,1-2H3,(H,29,38)
InChIKeyDGNWSAPEFKXCTF-UHFFFAOYSA-N
MW535.65 g/mol
LogP0.51
Rot. Bonds9

About 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163414) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID165163414
Molecular FormulaC27H37N9O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1CC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCC(=O)N2CCCC2)C1
InChIInChI=1S/C27H37N9O3/c1-33-20(9-10-30-33)13-19-15-24(26(38)29-16-18-5-7-23-22(14-18)31-32-34(23)2)36(17-19)27(39)21(28)6-8-25(37)35-11-3-4-12-35/h5,7,9-10,14,19,21,24H,3-4,6,8,11-13,15-17,28H2,1-2H3,(H,29,38)
InChIKeyDGNWSAPEFKXCTF-UHFFFAOYSA-N
XLogP0.51
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide (CID 165163414) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide is Cn1nccc1CC1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCC(=O)N2CCCC2)C1.
What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DGNWSAPEFKXCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-33-20(9-10-30-33)13-19-15-24(26(38)29-16-18-5-7-23-22(14-18)31-32-34(23)2)36(17-19)27(39)21(28)6-8-25(37)35-11-3-4-12-35/h5,7,9-10,14,19,21,24H,3-4,6,8,11-13,15-17,28H2,1-2H3,(H,29,38).
What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 535.65 g/mol, XLogP of 0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).