dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

C36H45N7O18 — CID 11967334

IUPACdimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)C1NC(C(=O)OC)C2C(=O)N(CCN(CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)C(=O)C12
InChIInChI=1S/C36H45N7O18/c1-56-31(50)19-13-14(20(37-19)32(51)57-2)26(45)41(25(13)44)10-7-40(8-11-42-27(46)15-16(28(42)47)22(34(53)59-4)38-21(15)33(52)58-3)9-12-43-29(48)17-18(30(43)49)24(36(55)61-6)39-23(17)35(54)60-5/h13-24,37-39H,7-12H2,1-6H3
InChIKeyQAEQFBQZECIPHY-UHFFFAOYSA-N
MW863.79 g/mol
LogP-6.85
Rot. Bonds15

About dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (PubChem CID 11967334) has the molecular formula C36H45N7O18 and a molecular weight of 863.79 g/mol. Its IUPAC name is dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
PubChem CID11967334
Molecular FormulaC36H45N7O18
Molecular Weight863.79 g/mol
Exact Mass863.28
IUPAC Namedimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCOC(=O)C1NC(C(=O)OC)C2C(=O)N(CCN(CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)C(=O)C12
InChIInChI=1S/C36H45N7O18/c1-56-31(50)19-13-14(20(37-19)32(51)57-2)26(45)41(25(13)44)10-7-40(8-11-42-27(46)15-16(28(42)47)22(34(53)59-4)38-21(15)33(52)58-3)9-12-43-29(48)17-18(30(43)49)24(36(55)61-6)39-23(17)35(54)60-5/h13-24,37-39H,7-12H2,1-6H3
InChIKeyQAEQFBQZECIPHY-UHFFFAOYSA-N
XLogP-6.85
TPSA309.27 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.79
LogP ≤ 5-6.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (CID 11967334) is dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is COC(=O)C1NC(C(=O)OC)C2C(=O)N(CCN(CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)CCN3C(=O)C4C(C(=O)OC)NC(C(=O)OC)C4C3=O)C(=O)C12.
What is the InChIKey of dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The InChIKey is QAEQFBQZECIPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O18/c1-56-31(50)19-13-14(20(37-19)32(51)57-2)26(45)41(25(13)44)10-7-40(8-11-42-27(46)15-16(28(42)47)22(34(53)59-4)38-21(15)33(52)58-3)9-12-43-29(48)17-18(30(43)49)24(36(55)61-6)39-23(17)35(54)60-5/h13-24,37-39H,7-12H2,1-6H3.
What are the key properties of dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate has a molecular weight of 863.79 g/mol, XLogP of -6.85, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-[bis[2-[1,3-bis(methoxycarbonyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethyl]amino]ethyl]-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 11967334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).