tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate

C45H61F4N5O8 — CID 162236703

About tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate

tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate (PubChem CID 162236703) has the molecular formula C45H61F4N5O8 and a molecular weight of 876.00 g/mol. Its IUPAC name is tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate.

Molecular Properties

• Compound Name: tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate
• PubChem CID: 162236703
• Molecular Formula: C45H61F4N5O8
• Molecular Weight: 876.00 g/mol
• Exact Mass: 875.45
• IUPAC Name: tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate
• SMILES: CC(C)(C)OC(=O)C[C@@H](CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2NC[C@H](COc3ccc(F)c(F)c3)[C@H]21)C(=O)N1CC[C@H]2NC[C@H](COc3ccc(F)c(F)c3)[C@H]21
• InChI: InChI=1S/C45H61F4N5O8/c1-44(2,3)61-38(55)19-26(41(56)53-17-15-35-39(53)27(22-50-35)24-59-29-11-13-31(46)33(48)20-29)9-7-8-10-37(52-43(58)62-45(4,5)6)42(57)54-18-16-36-40(54)28(23-51-36)25-60-30-12-14-32(47)34(49)21-30/h11-14,20-21,26-28,35-37,39-40,50-51H,7-10,15-19,22-25H2,1-6H3,(H,52,58)/t26-,27-,28-,35-,36-,37+,39-,40-/m1/s1
• InChIKey: MBOCQQPOODJTGQ-IHCWQOLLSA-N
• XLogP: 5.88
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate?

The IUPAC name of tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate (CID 162236703) is tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate.

What is the SMILES notation for tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate?

The canonical SMILES for tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate is CC(C)(C)OC(=O)C[C@@H](CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2NC[C@H](COc3ccc(F)c(F)c3)[C@H]21)C(=O)N1CC[C@H]2NC[C@H](COc3ccc(F)c(F)c3)[C@H]21.

What is the InChIKey of tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate?

The InChIKey is MBOCQQPOODJTGQ-IHCWQOLLSA-N. The full InChI is InChI=1S/C45H61F4N5O8/c1-44(2,3)61-38(55)19-26(41(56)53-17-15-35-39(53)27(22-50-35)24-59-29-11-13-31(46)33(48)20-29)9-7-8-10-37(52-43(58)62-45(4,5)6)42(57)54-18-16-36-40(54)28(23-51-36)25-60-30-12-14-32(47)34(49)21-30/h11-14,20-21,26-28,35-37,39-40,50-51H,7-10,15-19,22-25H2,1-6H3,(H,52,58)/t26-,27-,28-,35-,36-,37+,39-,40-/m1/s1.

What are the key properties of tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate?

tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate has a molecular weight of 876.00 g/mol, XLogP of 5.88, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,8S)-3-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-9-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxononanoate is sourced from PubChem (CID 162236703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).