(2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C29H52F2N6O4S — CID 143011968

About (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143011968) has the molecular formula C29H52F2N6O4S and a molecular weight of 618.84 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143011968
• Molecular Formula: C29H52F2N6O4S
• Molecular Weight: 618.84 g/mol
• Exact Mass: 618.37
• IUPAC Name: (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C/C=S(\C)N(C)C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NC1CC1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H52F2N6O4S/c1-10-42(9)36(8)17-21(28(2,3)4)34-27(41)35-23(29(5,6)7)26(40)37-15-11-12-20(37)25(39)33-19(16-22(30)31)24(38)32-18-13-14-18/h10,18-23H,11-17H2,1-9H3,(H,32,38)(H,33,39)(H2,34,35,41)/t19-,20-,21+,23+,42?/m0/s1
• InChIKey: KDQINOSDYCLIGF-WPWAFCDDSA-N
• XLogP: 3.09
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.84
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143011968) is (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C/C=S(\C)N(C)C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NC1CC1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is KDQINOSDYCLIGF-WPWAFCDDSA-N. The full InChI is InChI=1S/C29H52F2N6O4S/c1-10-42(9)36(8)17-21(28(2,3)4)34-27(41)35-23(29(5,6)7)26(40)37-15-11-12-20(37)25(39)33-19(16-22(30)31)24(38)32-18-13-14-18/h10,18-23H,11-17H2,1-9H3,(H,32,38)(H,33,39)(H2,34,35,41)/t19-,20-,21+,23+,42?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 618.84 g/mol, XLogP of 3.09, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(cyclopropylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[(2S)-2-[[(2S)-1-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143011968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).