(2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C32H61F2N7O6S — CID 143011900

About (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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 143011900) has the molecular formula C32H61F2N7O6S and a molecular weight of 709.95 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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: 143011900
• Molecular Formula: C32H61F2N7O6S
• Molecular Weight: 709.95 g/mol
• Exact Mass: 709.44
• IUPAC Name: (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CC(C)(C)CNC[C@@](C=O)(CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H61F2N7O6S/c1-29(2,3)23(17-40(11)48(12,46)47)36-28(45)37-25(30(4,5)6)27(44)41-15-13-14-22(41)26(43)38-32(21-42,16-24(33)34)19-35-18-31(7,8)20-39(9)10/h21-25,35H,13-20H2,1-12H3,(H,38,43)(H2,36,37,45)/t22-,23+,25+,32+/m0/s1
• InChIKey: WHVAZHYIKAEKNH-WFDPCNRNSA-N
• XLogP: 1.88
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.95
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143011900) is (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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)CC(C)(C)CNC[C@@](C=O)(CC(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(C)(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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 WHVAZHYIKAEKNH-WFDPCNRNSA-N. The full InChI is InChI=1S/C32H61F2N7O6S/c1-29(2,3)23(17-40(11)48(12,46)47)36-28(45)37-25(30(4,5)6)27(44)41-15-13-14-22(41)26(43)38-32(21-42,16-24(33)34)19-35-18-31(7,8)20-39(9)10/h21-25,35H,13-20H2,1-12H3,(H,38,43)(H2,36,37,45)/t22-,23+,25+,32+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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 709.95 g/mol, XLogP of 1.88, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-difluoro-2-formylbutan-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 143011900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).