(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C32H42F2N8O3 — CID 139554254

IUPAC(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCCC(C)(F)F)ccc21
InChIInChI=1S/C32H42F2N8O3/c1-32(33,34)11-14-36-25(6-8-29(43)41-15-3-4-16-41)31(45)42-21-24(17-22-9-12-35-13-10-22)19-28(42)30(44)37-20-23-5-7-27-26(18-23)38-39-40(27)2/h5,7,9-10,12-13,18,24-25,28,36H,3-4,6,8,11,14-17,19-21H2,1-2H3,(H,37,44)/t24-,25-,28+/m1/s1
InChIKeyDNAUHHCGHQEUEJ-SKVJQKLOSA-N
MW624.74 g/mol
LogP2.85
Rot. Bonds13

About (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 139554254) has the molecular formula C32H42F2N8O3 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID139554254
Molecular FormulaC32H42F2N8O3
Molecular Weight624.74 g/mol
Exact Mass624.33
IUPAC Name(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCCC(C)(F)F)ccc21
InChIInChI=1S/C32H42F2N8O3/c1-32(33,34)11-14-36-25(6-8-29(43)41-15-3-4-16-41)31(45)42-21-24(17-22-9-12-35-13-10-22)19-28(42)30(44)37-20-23-5-7-27-26(18-23)38-39-40(27)2/h5,7,9-10,12-13,18,24-25,28,36H,3-4,6,8,11,14-17,19-21H2,1-2H3,(H,37,44)/t24-,25-,28+/m1/s1
InChIKeyDNAUHHCGHQEUEJ-SKVJQKLOSA-N
XLogP2.85
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 139554254) is (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccncc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NCCC(C)(F)F)ccc21.
What is the InChIKey of (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is DNAUHHCGHQEUEJ-SKVJQKLOSA-N. The full InChI is InChI=1S/C32H42F2N8O3/c1-32(33,34)11-14-36-25(6-8-29(43)41-15-3-4-16-41)31(45)42-21-24(17-22-9-12-35-13-10-22)19-28(42)30(44)37-20-23-5-7-27-26(18-23)38-39-40(27)2/h5,7,9-10,12-13,18,24-25,28,36H,3-4,6,8,11,14-17,19-21H2,1-2H3,(H,37,44)/t24-,25-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 624.74 g/mol, XLogP of 2.85, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-(3,3-difluorobutylamino)-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139554254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).