ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

C31H29BrN2O6 — CID 162807491

IUPACethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)C3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C31H29BrN2O6/c1-4-40-29(39)20-17(2)31(32)23-21(25(35)33(27(23)37)15-18-11-7-5-8-12-18)30(20,3)22-24(31)28(38)34(26(22)36)16-19-13-9-6-10-14-19/h5-14,21-24H,4,15-16H2,1-3H3/t21-,22?,23-,24+,30?,31?/m1/s1
InChIKeyGMTDULDKXZXKGK-IGCYQAPOSA-N
MW605.49 g/mol
LogP3.64
Rot. Bonds6

About ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate

ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 162807491) has the molecular formula C31H29BrN2O6 and a molecular weight of 605.49 g/mol. Its IUPAC name is ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 Nameethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
PubChem CID162807491
Molecular FormulaC31H29BrN2O6
Molecular Weight605.49 g/mol
Exact Mass604.12
IUPAC Nameethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
SMILESCCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)C3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C31H29BrN2O6/c1-4-40-29(39)20-17(2)31(32)23-21(25(35)33(27(23)37)15-18-11-7-5-8-12-18)30(20,3)22-24(31)28(38)34(26(22)36)16-19-13-9-6-10-14-19/h5-14,21-24H,4,15-16H2,1-3H3/t21-,22?,23-,24+,30?,31?/m1/s1
InChIKeyGMTDULDKXZXKGK-IGCYQAPOSA-N
XLogP3.64
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate with MolForge

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Related Compounds

ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
ethyl (2S,6R,8R,12S)-7-bromo-4,10-bis(2-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 97182418
ethyl (2S,6R,8R,12R)-7-bromo-1,14-dimethyl-4,10-dinaphthalen-1-yl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 11946735
ethyl (2S,6S,8R,12S)-7-bromo-1,14-dimethyl-4,10-bis(4-nitrophenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 97182403
ethyl 7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 3275410
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
CID 101042936
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
ethyl (4S)-1-benzyl-4-tert-butyl-4-(3-methoxyphenyl)sulfanyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 177418002
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate (CID 162807491) is ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 (6S,8R,12S)-4,10-dibenzyl-7-bromo-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(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)C3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 GMTDULDKXZXKGK-IGCYQAPOSA-N. The full InChI is InChI=1S/C31H29BrN2O6/c1-4-40-29(39)20-17(2)31(32)23-21(25(35)33(27(23)37)15-18-11-7-5-8-12-18)30(20,3)22-24(31)28(38)34(26(22)36)16-19-13-9-6-10-14-19/h5-14,21-24H,4,15-16H2,1-3H3/t21-,22?,23-,24+,30?,31?/m1/s1.
What are the key properties of ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate?
ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 605.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-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 162807491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).