(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide

C25H44F2N4O3 — CID 143012140

IUPAC(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
SMILESCC(C)/C=C/C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC(C)C)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C25H44F2N4O3/c1-15(2)8-9-17-12-19(31(14-17)24(34)21(28)25(5,6)7)23(33)30-18(13-20(26)27)22(32)29-11-10-16(3)4/h8-9,15-21H,10-14,28H2,1-7H3,(H,29,32)(H,30,33)/b9-8+/t17?,18-,19-,21+/m0/s1
InChIKeyGCSYWJLEQFHAHJ-XOOBKDMESA-N
MW486.65 g/mol
LogP3.09
Rot. Bonds11

About (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 143012140) has the molecular formula C25H44F2N4O3 and a molecular weight of 486.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID143012140
Molecular FormulaC25H44F2N4O3
Molecular Weight486.65 g/mol
Exact Mass486.34
IUPAC Name(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide
SMILESCC(C)/C=C/C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC(C)C)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C25H44F2N4O3/c1-15(2)8-9-17-12-19(31(14-17)24(34)21(28)25(5,6)7)23(33)30-18(13-20(26)27)22(32)29-11-10-16(3)4/h8-9,15-21H,10-14,28H2,1-7H3,(H,29,32)(H,30,33)/b9-8+/t17?,18-,19-,21+/m0/s1
InChIKeyGCSYWJLEQFHAHJ-XOOBKDMESA-N
XLogP3.09
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 73354462
(2R)-1-[2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxamide
CID 73354463
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CID 90215460
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-[2-(5-hydroxycyclohexa-1,5-dien-1-yl)ethylamino]butan-2-yl]pyrrolidine-2-carboxamide
CID 143012048
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CID 143105318
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4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
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Tfa-Ala-bAla(2S-allyl,3S-Me)-Pro-Val-NMe2
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide (CID 143012140) is (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide is CC(C)/C=C/C1C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC(C)C)N(C(=O)[C@@H](N)C(C)(C)C)C1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is GCSYWJLEQFHAHJ-XOOBKDMESA-N. The full InChI is InChI=1S/C25H44F2N4O3/c1-15(2)8-9-17-12-19(31(14-17)24(34)21(28)25(5,6)7)23(33)30-18(13-20(26)27)22(32)29-11-10-16(3)4/h8-9,15-21H,10-14,28H2,1-7H3,(H,29,32)(H,30,33)/b9-8+/t17?,18-,19-,21+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 486.65 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-4,4-difluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]-4-[(E)-3-methylbut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143012140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).