ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

About ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (PubChem CID 98456039) has the molecular formula C33H30N2O10 and a molecular weight of 614.61 g/mol. Its IUPAC name is ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

Molecular Properties

Compound Name	ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID	98456039
Molecular Formula	C33H30N2O10
Molecular Weight	614.61 g/mol
Exact Mass	614.19
IUPAC Name	ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILES	CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)OC)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]21
InChI	InChI=1S/C33H30N2O10/c1-6-45-32(42)23-15(2)20-21-24(28(38)34(26(21)36)18-11-7-16(8-12-18)30(40)43-4)33(23,3)25-22(20)27(37)35(29(25)39)19-13-9-17(10-14-19)31(41)44-5/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22+,24-,25+,33?
InChIKey	DIKARTHLYAVYHG-ZQJRZEPCSA-N
XLogP	2.70
TPSA	153.66 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The IUPAC name of ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 98456039) is ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate.

What is the SMILES notation for ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The canonical SMILES for ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc(C(=O)OC)cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)[C@@H]21.

What is the InChIKey of ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

The InChIKey is DIKARTHLYAVYHG-ZQJRZEPCSA-N. The full InChI is InChI=1S/C33H30N2O10/c1-6-45-32(42)23-15(2)20-21-24(28(38)34(26(21)36)18-11-7-16(8-12-18)30(40)43-4)33(23,3)25-22(20)27(37)35(29(25)39)19-13-9-17(10-14-19)31(41)44-5/h7-14,20-22,24-25H,6H2,1-5H3/t20?,21-,22+,24-,25+,33?.

What are the key properties of ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?

ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate has a molecular weight of 614.61 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,6S,8R,12S)-4,10-bis(4-methoxycarbonylphenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate is sourced from PubChem (CID 98456039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).