(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide

C31H51F3N6O6 — CID 143351831

IUPAC(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C[C@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)[C@H]1C(C)C
InChIInChI=1S/C31H51F3N6O6/c1-12-17-15-40(20(19(17)16(2)3)25(43)36-18(21(41)24(35)42)13-14-31(32,33)34)27(45)23(30(7,8)9)38-28(46)37-22(29(4,5)6)26(44)39(10)11/h12,16-20,22-23H,1,13-15H2,2-11H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t17-,18?,19-,20-,22+,23+/m0/s1
InChIKeyQCVSGPZAHDZOCA-GUZHCVOMSA-N
MW660.78 g/mol
LogP2.37
Rot. Bonds12

About (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143351831) has the molecular formula C31H51F3N6O6 and a molecular weight of 660.78 g/mol. Its IUPAC name is (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143351831
Molecular FormulaC31H51F3N6O6
Molecular Weight660.78 g/mol
Exact Mass660.38
IUPAC Name(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESC=C[C@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)[C@H]1C(C)C
InChIInChI=1S/C31H51F3N6O6/c1-12-17-15-40(20(19(17)16(2)3)25(43)36-18(21(41)24(35)42)13-14-31(32,33)34)27(45)23(30(7,8)9)38-28(46)37-22(29(4,5)6)26(44)39(10)11/h12,16-20,22-23H,1,13-15H2,2-11H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t17-,18?,19-,20-,22+,23+/m0/s1
InChIKeyQCVSGPZAHDZOCA-GUZHCVOMSA-N
XLogP2.37
TPSA171.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.78
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143351831) is (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide is C=C[C@H]1CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)C(C)(C)C)[C@H](C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)[C@H]1C(C)C.
What is the InChIKey of (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is QCVSGPZAHDZOCA-GUZHCVOMSA-N. The full InChI is InChI=1S/C31H51F3N6O6/c1-12-17-15-40(20(19(17)16(2)3)25(43)36-18(21(41)24(35)42)13-14-31(32,33)34)27(45)23(30(7,8)9)38-28(46)37-22(29(4,5)6)26(44)39(10)11/h12,16-20,22-23H,1,13-15H2,2-11H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t17-,18?,19-,20-,22+,23+/m0/s1.
What are the key properties of (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 660.78 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[(2S)-2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-ethenyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).