(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide

C20H34F2N6O3 — CID 143729968

IUPAC(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide
SMILESCCCCC/N=C(\N)NC(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H34F2N6O3/c1-2-3-4-9-25-19(24)26-18(31)15-6-5-10-28(15)17(30)11-14(23)12-27-13-20(21,22)8-7-16(27)29/h14-15H,2-13,23H2,1H3,(H3,24,25,26,31)/t14-,15-/m0/s1
InChIKeyVASQMZSGJLWIPF-GJZGRUSLSA-N
MW444.53 g/mol
LogP0.57
Rot. Bonds9

About (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide (PubChem CID 143729968) has the molecular formula C20H34F2N6O3 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide
PubChem CID143729968
Molecular FormulaC20H34F2N6O3
Molecular Weight444.53 g/mol
Exact Mass444.27
IUPAC Name(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide
SMILESCCCCC/N=C(\N)NC(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H34F2N6O3/c1-2-3-4-9-25-19(24)26-18(31)15-6-5-10-28(15)17(30)11-14(23)12-27-13-20(21,22)8-7-16(27)29/h14-15H,2-13,23H2,1H3,(H3,24,25,26,31)/t14-,15-/m0/s1
InChIKeyVASQMZSGJLWIPF-GJZGRUSLSA-N
XLogP0.57
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide (CID 143729968) is (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide is CCCCC/N=C(\N)NC(=O)[C@@H]1CCCN1C(=O)C[C@H](N)CN1CC(F)(F)CCC1=O.
What is the InChIKey of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide?
The InChIKey is VASQMZSGJLWIPF-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H34F2N6O3/c1-2-3-4-9-25-19(24)26-18(31)15-6-5-10-28(15)17(30)11-14(23)12-27-13-20(21,22)8-7-16(27)29/h14-15H,2-13,23H2,1H3,(H3,24,25,26,31)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide?
(2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoyl]-N-(N'-pentylcarbamimidoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).