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

C33H41N9O3 — CID 165163459

IUPAC1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2cccc(CC3CC(C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)C(N)CCC(=O)N4CCCC4)C3)c2)cn1
InChIInChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-7-5-6-22(15-25)14-24-17-30(32(44)35-18-23-8-10-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)9-11-31(43)41-12-3-4-13-41/h5-8,10,15-16,19,21,24,27,30H,3-4,9,11-14,17-18,20,34H2,1-2H3,(H,35,44)
InChIKeyNHXRNSWSHPDTRQ-UHFFFAOYSA-N
MW611.75 g/mol
LogP2.17
Rot. Bonds10

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

1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 165163459) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID165163459
Molecular FormulaC33H41N9O3
Molecular Weight611.75 g/mol
Exact Mass611.33
IUPAC Name1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2cccc(CC3CC(C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)C(N)CCC(=O)N4CCCC4)C3)c2)cn1
InChIInChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-7-5-6-22(15-25)14-24-17-30(32(44)35-18-23-8-10-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)9-11-31(43)41-12-3-4-13-41/h5-8,10,15-16,19,21,24,27,30H,3-4,9,11-14,17-18,20,34H2,1-2H3,(H,35,44)
InChIKeyNHXRNSWSHPDTRQ-UHFFFAOYSA-N
XLogP2.17
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.75
LogP ≤ 52.17
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-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 165163459) is 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]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-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cn1cc(-c2cccc(CC3CC(C(=O)NCc4ccc5c(c4)nnn5C)N(C(=O)C(N)CCC(=O)N4CCCC4)C3)c2)cn1.
What is the InChIKey of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NHXRNSWSHPDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-39-21-26(19-36-39)25-7-5-6-22(15-25)14-24-17-30(32(44)35-18-23-8-10-29-28(16-23)37-38-40(29)2)42(20-24)33(45)27(34)9-11-31(43)41-12-3-4-13-41/h5-8,10,15-16,19,21,24,27,30H,3-4,9,11-14,17-18,20,34H2,1-2H3,(H,35,44).
What are the key properties of 1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 611.75 g/mol, XLogP of 2.17, 10 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-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).