[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate

C40H38N2O8 — CID 139186514

IUPAC[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate
SMILESCCC(C)(C)c1ccc(OC(C)=O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(C)=O)C4=O)c1
InChIInChI=1S/C40H38N2O8/c1-9-39(5,6)23-11-17-31(49-21(3)43)29(19-23)41-35(45)25-13-15-27-34-28(16-14-26(33(25)34)36(41)46)38(48)42(37(27)47)30-20-24(40(7,8)10-2)12-18-32(30)50-22(4)44/h11-20H,9-10H2,1-8H3
InChIKeyYNWGUNQTNWEVIO-UHFFFAOYSA-N
MW674.75 g/mol
LogP7.67
Rot. Bonds8

About [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate

[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate (PubChem CID 139186514) has the molecular formula C40H38N2O8 and a molecular weight of 674.75 g/mol. Its IUPAC name is [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate
PubChem CID139186514
Molecular FormulaC40H38N2O8
Molecular Weight674.75 g/mol
Exact Mass674.26
IUPAC Name[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate
SMILESCCC(C)(C)c1ccc(OC(C)=O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(C)=O)C4=O)c1
InChIInChI=1S/C40H38N2O8/c1-9-39(5,6)23-11-17-31(49-21(3)43)29(19-23)41-35(45)25-13-15-27-34-28(16-14-26(33(25)34)36(41)46)38(48)42(37(27)47)30-20-24(40(7,8)10-2)12-18-32(30)50-22(4)44/h11-20H,9-10H2,1-8H3
InChIKeyYNWGUNQTNWEVIO-UHFFFAOYSA-N
XLogP7.67
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate?
The IUPAC name of [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate (CID 139186514) is [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate?
The canonical SMILES for [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate is CCC(C)(C)c1ccc(OC(C)=O)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OC(C)=O)C4=O)c1.
What is the InChIKey of [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate?
The InChIKey is YNWGUNQTNWEVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O8/c1-9-39(5,6)23-11-17-31(49-21(3)43)29(19-23)41-35(45)25-13-15-27-34-28(16-14-26(33(25)34)36(41)46)38(48)42(37(27)47)30-20-24(40(7,8)10-2)12-18-32(30)50-22(4)44/h11-20H,9-10H2,1-8H3.
What are the key properties of [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate?
[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate has a molecular weight of 674.75 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate is sourced from PubChem (CID 139186514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).