[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C51H64N4O12 — CID 90137447

About [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 90137447) has the molecular formula C51H64N4O12 and a molecular weight of 925.09 g/mol. Its IUPAC name is [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
• PubChem CID: 90137447
• Molecular Formula: C51H64N4O12
• Molecular Weight: 925.09 g/mol
• Exact Mass: 924.45
• IUPAC Name: [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)[C@@H](NC(=O)OC)C(C)C)c3c2CC2(CCCC2)C3)cc1)C(C)C
• InChI: InChI=1S/C51H64N4O12/c1-27(2)41(52-49(62)64-5)45(58)54-33-15-13-31(21-33)43(54)47(60)66-25-39(56)30-11-9-29(10-12-30)35-17-18-36(38-24-51(23-37(35)38)19-7-8-20-51)40(57)26-67-48(61)44-32-14-16-34(22-32)55(44)46(59)42(28(3)4)53-50(63)65-6/h9-12,17-18,27-28,31-34,41-44H,7-8,13-16,19-26H2,1-6H3,(H,52,62)(H,53,63)/t31-,32-,33+,34+,41-,42-,43-,44-/m0/s1
• InChIKey: KXDHJBOIFUFEGM-GBJXPRDQSA-N
• XLogP: 5.98
• TPSA: 204.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.09
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The IUPAC name of [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 90137447) is [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

What is the SMILES notation for [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The canonical SMILES for [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc(-c2ccc(C(=O)COC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)[C@@H](NC(=O)OC)C(C)C)c3c2CC2(CCCC2)C3)cc1)C(C)C.

What is the InChIKey of [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The InChIKey is KXDHJBOIFUFEGM-GBJXPRDQSA-N. The full InChI is InChI=1S/C51H64N4O12/c1-27(2)41(52-49(62)64-5)45(58)54-33-15-13-31(21-33)43(54)47(60)66-25-39(56)30-11-9-29(10-12-30)35-17-18-36(38-24-51(23-37(35)38)19-7-8-20-51)40(57)26-67-48(61)44-32-14-16-34(22-32)55(44)46(59)42(28(3)4)53-50(63)65-6/h9-12,17-18,27-28,31-34,41-44H,7-8,13-16,19-26H2,1-6H3,(H,52,62)(H,53,63)/t31-,32-,33+,34+,41-,42-,43-,44-/m0/s1.

What are the key properties of [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 925.09 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 90137447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).