(2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide

C46H64F4N6O10S2 — CID 158530435

About (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide

(2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide (PubChem CID 158530435) has the molecular formula C46H64F4N6O10S2 and a molecular weight of 1001.18 g/mol. Its IUPAC name is (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide
• PubChem CID: 158530435
• Molecular Formula: C46H64F4N6O10S2
• Molecular Weight: 1001.18 g/mol
• Exact Mass: 1000.41
• IUPAC Name: (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H](CCCC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2S(C)(=O)=O)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2S(C)(=O)=O
• InChI: InChI=1S/C46H64F4N6O10S2/c1-7-27(2)44(58)52-38(46(60)54-19-17-40-43(54)31(24-56(40)68(6,63)64)26-66-33-13-15-35(48)37(50)22-33)11-9-8-10-29(20-41(57)28(3)51-4)45(59)53-18-16-39-42(53)30(23-55(39)67(5,61)62)25-65-32-12-14-34(47)36(49)21-32/h12-15,21-22,27-31,38-40,42-43,51H,7-11,16-20,23-26H2,1-6H3,(H,52,58)/t27-,28+,29-,30-,31-,38+,39-,40-,42-,43-/m1/s1
• InChIKey: DYRFRULPKLZNRG-BNRZZGSOSA-N
• XLogP: 3.70
• TPSA: 192.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.18
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide (CID 158530435) is (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@@H](CCCC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2S(C)(=O)=O)C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2S(C)(=O)=O.

What is the InChIKey of (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide?

The InChIKey is DYRFRULPKLZNRG-BNRZZGSOSA-N. The full InChI is InChI=1S/C46H64F4N6O10S2/c1-7-27(2)44(58)52-38(46(60)54-19-17-40-43(54)31(24-56(40)68(6,63)64)26-66-33-13-15-35(48)37(50)22-33)11-9-8-10-29(20-41(57)28(3)51-4)45(59)53-18-16-39-42(53)30(23-55(39)67(5,61)62)25-65-32-12-14-34(47)36(49)21-32/h12-15,21-22,27-31,38-40,42-43,51H,7-11,16-20,23-26H2,1-6H3,(H,52,58)/t27-,28+,29-,30-,31-,38+,39-,40-,42-,43-/m1/s1.

What are the key properties of (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide has a molecular weight of 1001.18 g/mol, XLogP of 3.70, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 158530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).