(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide

C23H37F2N5O5 — CID 143105390

IUPAC(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1C[C@@H](CCC)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H37F2N5O5/c1-6-8-13-10-15(30(12-13)21(34)18(23(3,4)5)29-22(26)35)19(32)28-14(11-16(24)25)17(31)20(33)27-9-7-2/h7,13-16,18H,2,6,8-12H2,1,3-5H3,(H,27,33)(H,28,32)(H3,26,29,35)/t13-,14+,15+,18-/m1/s1
InChIKeyPOKUBQGSKBRJJT-LDDOYCOJSA-N
MW501.58 g/mol
LogP1.10
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide (PubChem CID 143105390) has the molecular formula C23H37F2N5O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide
PubChem CID143105390
Molecular FormulaC23H37F2N5O5
Molecular Weight501.58 g/mol
Exact Mass501.28
IUPAC Name(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1C[C@@H](CCC)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C23H37F2N5O5/c1-6-8-13-10-15(30(12-13)21(34)18(23(3,4)5)29-22(26)35)19(32)28-14(11-16(24)25)17(31)20(33)27-9-7-2/h7,13-16,18H,2,6,8-12H2,1,3-5H3,(H,27,33)(H,28,32)(H3,26,29,35)/t13-,14+,15+,18-/m1/s1
InChIKeyPOKUBQGSKBRJJT-LDDOYCOJSA-N
XLogP1.10
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide (CID 143105390) is (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1C[C@@H](CCC)CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide?
The InChIKey is POKUBQGSKBRJJT-LDDOYCOJSA-N. The full InChI is InChI=1S/C23H37F2N5O5/c1-6-8-13-10-15(30(12-13)21(34)18(23(3,4)5)29-22(26)35)19(32)28-14(11-16(24)25)17(31)20(33)27-9-7-2/h7,13-16,18H,2,6,8-12H2,1,3-5H3,(H,27,33)(H,28,32)(H3,26,29,35)/t13-,14+,15+,18-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 1.10, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143105390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).