[(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate

C135H193N9O34 — CID 161198452

About [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate

[(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate (PubChem CID 161198452) has the molecular formula C135H193N9O34 and a molecular weight of 2486.06 g/mol. Its IUPAC name is [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate
• PubChem CID: 161198452
• Molecular Formula: C135H193N9O34
• Molecular Weight: 2486.06 g/mol
• Exact Mass: 2484.36
• IUPAC Name: [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate
• SMILES: C.C.C.C.C=CCC(CC=C)C(=O)OC[C@@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1.C=CCC(CC=C)C(=O)OC[C@@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(C)=O)CCCC1)OCc1ccccc1.C=CCC(CC=C)C(=O)OC[C@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1.COC(CN1CC2C3CCCC(C(=O)N2CC1=O)N3C(=O)C(=O)C1(COC(C)=O)CCCC1)OC
• InChI: InChI=1S/2C36H48N2O9.C35H46N2O8.C24H35N3O8.4CH4/c2*1-4-12-27(13-5-2)35(43)46-23-29(45-22-26-14-7-6-8-15-26)21-37-20-28-16-11-17-30(33(37)41)38(28)34(42)32(40)36(18-9-10-19-36)25-47-31(39)24-44-3;1-4-12-27(13-5-2)34(42)44-23-29(43-22-26-14-7-6-8-15-26)21-36-20-28-16-11-17-30(32(36)40)37(28)33(41)31(39)35(18-9-10-19-35)24-45-25(3)38;1-15(28)35-14-24(9-4-5-10-24)21(30)23(32)27-16-7-6-8-17(27)22(31)26-12-19(29)25(11-18(16)26)13-20(33-2)34-3;;;;/h2*4-8,14-15,27-30H,1-2,9-13,16-25H2,3H3;4-8,14-15,27-30H,1-2,9-13,16-24H2,3H3;16-18,20H,4-14H2,1-3H3;4*1H4/t3*28?,29-,30?;;;;;/m101...../s1
• InChIKey: UUQYHFVJTSVEJQ-QUPQHJKBSA-N
• XLogP: 14.40
• TPSA: 499.78 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 60
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.06
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate?

The IUPAC name of [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate (CID 161198452) is [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate.

What is the SMILES notation for [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate?

The canonical SMILES for [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate is C.C.C.C.C=CCC(CC=C)C(=O)OC[C@@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1.C=CCC(CC=C)C(=O)OC[C@@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(C)=O)CCCC1)OCc1ccccc1.C=CCC(CC=C)C(=O)OC[C@H](CN1CC2CCCC(C1=O)N2C(=O)C(=O)C1(COC(=O)COC)CCCC1)OCc1ccccc1.COC(CN1CC2C3CCCC(C(=O)N2CC1=O)N3C(=O)C(=O)C1(COC(C)=O)CCCC1)OC.

What is the InChIKey of [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate?

The InChIKey is UUQYHFVJTSVEJQ-QUPQHJKBSA-N. The full InChI is InChI=1S/2C36H48N2O9.C35H46N2O8.C24H35N3O8.4CH4/c2*1-4-12-27(13-5-2)35(43)46-23-29(45-22-26-14-7-6-8-15-26)21-37-20-28-16-11-17-30(33(37)41)38(28)34(42)32(40)36(18-9-10-19-36)25-47-31(39)24-44-3;1-4-12-27(13-5-2)34(42)44-23-29(43-22-26-14-7-6-8-15-26)21-36-20-28-16-11-17-30(32(36)40)37(28)33(41)31(39)35(18-9-10-19-35)24-45-25(3)38;1-15(28)35-14-24(9-4-5-10-24)21(30)23(32)27-16-7-6-8-17(27)22(31)26-12-19(29)25(11-18(16)26)13-20(33-2)34-3;;;;/h2*4-8,14-15,27-30H,1-2,9-13,16-25H2,3H3;4-8,14-15,27-30H,1-2,9-13,16-24H2,3H3;16-18,20H,4-14H2,1-3H3;4*1H4/t3*28?,29-,30?;;;;;/m101...../s1.

What are the key properties of [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate?

[(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate has a molecular weight of 2486.06 g/mol, XLogP of 14.40, 60 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[9-[2-[1-(acetyloxymethyl)cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[1-[2-[4-(2,2-dimethoxyethyl)-5,8-dioxo-4,7,13-triazatricyclo[7.3.1.02,7]tridecan-13-yl]-2-oxoacetyl]cyclopentyl]methyl acetate;methane;[(2S)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate;[(2R)-3-[9-[2-[1-[(2-methoxyacetyl)oxymethyl]cyclopentyl]-2-oxoacetyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-3-yl]-2-phenylmethoxypropyl] 2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 161198452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).