(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide

C23H27F2N3O4 — CID 89373343

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC#CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCC=C
InChIInChI=1S/C23H27F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,4,6-10,17-18,20,30H,2,5,11-15H2,(H,26,31)(H,27,29)/t17-,18-,20-/m0/s1
InChIKeyDRLSDMJJBMVRAV-BJLQDIEVSA-N
MW447.48 g/mol
LogP1.03
Rot. Bonds10

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 89373343) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID89373343
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC#CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCC=C
InChIInChI=1S/C23H27F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,4,6-10,17-18,20,30H,2,5,11-15H2,(H,26,31)(H,27,29)/t17-,18-,20-/m0/s1
InChIKeyDRLSDMJJBMVRAV-BJLQDIEVSA-N
XLogP1.03
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide (CID 89373343) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide is C#CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCC=C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is DRLSDMJJBMVRAV-BJLQDIEVSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-3-5-11-19(29)27-17(13-16-9-7-6-8-10-16)20(30)22(32)28-15-23(24,25)14-18(28)21(31)26-12-4-2/h1,4,6-10,17-18,20,30H,2,5,11-15H2,(H,26,31)(H,27,29)/t17-,18-,20-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 89373343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).