(3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C35H43F2IN3O7- — CID 163442191

About (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

(3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 163442191) has the molecular formula C35H43F2IN3O7- and a molecular weight of 782.64 g/mol. Its IUPAC name is (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 163442191
• Molecular Formula: C35H43F2IN3O7-
• Molecular Weight: 782.64 g/mol
• Exact Mass: 782.21
• IUPAC Name: (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: C#CCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H]([I-]Oc1ccc(F)c(F)c1)CN2C(=O)OCc1cccc(CCC)c1
• InChI: InChI=1S/C35H43F2IN3O7/c1-7-10-23-11-9-12-24(18-23)21-46-34(44)41-20-28(38-48-25-13-14-26(36)27(37)19-25)31-29(41)15-16-40(31)32(42)30(22(3)45-17-8-2)39-33(43)47-35(4,5)6/h2,9,11-14,18-19,22,28-31H,7,10,15-17,20-21H2,1,3-6H3,(H,39,43)/q-1/t22-,28+,29-,30+,31-/m1/s1
• InChIKey: YGCFTFTTXKFOOE-PRJQKDSXSA-N
• XLogP: 2.22
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.64
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 163442191) is (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C#CCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2[C@H]1[C@@H]([I-]Oc1ccc(F)c(F)c1)CN2C(=O)OCc1cccc(CCC)c1.

What is the InChIKey of (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is YGCFTFTTXKFOOE-PRJQKDSXSA-N. The full InChI is InChI=1S/C35H43F2IN3O7/c1-7-10-23-11-9-12-24(18-23)21-46-34(44)41-20-28(38-48-25-13-14-26(36)27(37)19-25)31-29(41)15-16-40(31)32(42)30(22(3)45-17-8-2)39-33(43)47-35(4,5)6/h2,9,11-14,18-19,22,28-31H,7,10,15-17,20-21H2,1,3-6H3,(H,39,43)/q-1/t22-,28+,29-,30+,31-/m1/s1.

What are the key properties of (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

(3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 782.64 g/mol, XLogP of 2.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-propylphenyl)methyl (3aR,6S,6aS)-6-(3,4-difluorophenoxy)iodanuidyl-1-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-ynoxybutanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 163442191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).