(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

C20H31F5N4O4 — CID 10005629

IUPAC(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H31F5N4O4/c1-10(2)13(15(30)19(21,22)20(23,24)25)26-16(31)12-8-7-9-29(12)17(32)14(11(3)4)27-18(33)28(5)6/h10-14H,7-9H2,1-6H3,(H,26,31)(H,27,33)/t12-,13-,14-/m0/s1
InChIKeyKNAKAHITNHOATQ-IHRRRGAJSA-N
MW486.48 g/mol
LogP2.18
Rot. Bonds8

About (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 10005629) has the molecular formula C20H31F5N4O4 and a molecular weight of 486.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID10005629
Molecular FormulaC20H31F5N4O4
Molecular Weight486.48 g/mol
Exact Mass486.23
IUPAC Name(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C20H31F5N4O4/c1-10(2)13(15(30)19(21,22)20(23,24)25)26-16(31)12-8-7-9-29(12)17(32)14(11(3)4)27-18(33)28(5)6/h10-14H,7-9H2,1-6H3,(H,26,31)(H,27,33)/t12-,13-,14-/m0/s1
InChIKeyKNAKAHITNHOATQ-IHRRRGAJSA-N
XLogP2.18
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 10005629) is (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)N(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is KNAKAHITNHOATQ-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H31F5N4O4/c1-10(2)13(15(30)19(21,22)20(23,24)25)26-16(31)12-8-7-9-29(12)17(32)14(11(3)4)27-18(33)28(5)6/h10-14H,7-9H2,1-6H3,(H,26,31)(H,27,33)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10005629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).