(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H50F2N6O6S2 — CID 70337431

IUPAC(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccs1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C30H50F2N6O6S2/c1-29(2,3)22(18-37(7)46(8,43)44)35-28(42)36-24(30(4,5)6)27(41)38-15-9-12-21(38)26(40)34-20(17-23(31)32)25(39)33-14-13-19-11-10-16-45-19/h10-11,16,20-24H,9,12-15,17-18H2,1-8H3,(H,33,39)(H,34,40)(H2,35,36,42)/t20-,21-,22+,24+/m0/s1
InChIKeySLBAZIADBWRIMW-ZPFZUWPUSA-N
MW692.90 g/mol
LogP2.56
Rot. Bonds14

About (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70337431) has the molecular formula C30H50F2N6O6S2 and a molecular weight of 692.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70337431
Molecular FormulaC30H50F2N6O6S2
Molecular Weight692.90 g/mol
Exact Mass692.32
IUPAC Name(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccs1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O
InChIInChI=1S/C30H50F2N6O6S2/c1-29(2,3)22(18-37(7)46(8,43)44)35-28(42)36-24(30(4,5)6)27(41)38-15-9-12-21(38)26(40)34-20(17-23(31)32)25(39)33-14-13-19-11-10-16-45-19/h10-11,16,20-24H,9,12-15,17-18H2,1-8H3,(H,33,39)(H,34,40)(H2,35,36,42)/t20-,21-,22+,24+/m0/s1
InChIKeySLBAZIADBWRIMW-ZPFZUWPUSA-N
XLogP2.56
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.90
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 70337431) is (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccs1)C(C)(C)C)C(C)(C)C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SLBAZIADBWRIMW-ZPFZUWPUSA-N. The full InChI is InChI=1S/C30H50F2N6O6S2/c1-29(2,3)22(18-37(7)46(8,43)44)35-28(42)36-24(30(4,5)6)27(41)38-15-9-12-21(38)26(40)34-20(17-23(31)32)25(39)33-14-13-19-11-10-16-45-19/h10-11,16,20-24H,9,12-15,17-18H2,1-8H3,(H,33,39)(H,34,40)(H2,35,36,42)/t20-,21-,22+,24+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 692.90 g/mol, XLogP of 2.56, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4,4-difluoro-1-oxo-1-(2-thiophen-2-ylethylamino)butan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70337431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).