diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate

About diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate

diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate (PubChem CID 99658755) has the molecular formula C34H38N4O9 and a molecular weight of 646.70 g/mol. Its IUPAC name is diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate.

Molecular Properties

Compound Name	diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate
PubChem CID	99658755
Molecular Formula	C34H38N4O9
Molecular Weight	646.70 g/mol
Exact Mass	646.26
IUPAC Name	diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate
SMILES	CCOC(=O)C(NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)cc(OC)c2)c1)C(=O)OCC
InChI	InChI=1S/C34H38N4O9/c1-5-46-33(42)30(34(43)47-6-2)36-31(40)21-10-11-28(26(15-21)35-32(41)22-13-24(44-3)16-25(14-22)45-4)37-17-20-12-23(19-37)27-8-7-9-29(39)38(27)18-20/h7-11,13-16,20,23,30H,5-6,12,17-19H2,1-4H3,(H,35,41)(H,36,40)/t20-,23+/m1/s1
InChIKey	SIZBALJUYIBDBR-OFNKIYASSA-N
XLogP	2.97
TPSA	154.50 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The IUPAC name of diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate (CID 99658755) is diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate.

What is the SMILES notation for diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The canonical SMILES for diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cc(OC)cc(OC)c2)c1)C(=O)OCC.

What is the InChIKey of diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

The InChIKey is SIZBALJUYIBDBR-OFNKIYASSA-N. The full InChI is InChI=1S/C34H38N4O9/c1-5-46-33(42)30(34(43)47-6-2)36-31(40)21-10-11-28(26(15-21)35-32(41)22-13-24(44-3)16-25(14-22)45-4)37-17-20-12-23(19-37)27-8-7-9-29(39)38(27)18-20/h7-11,13-16,20,23,30H,5-6,12,17-19H2,1-4H3,(H,35,41)(H,36,40)/t20-,23+/m1/s1.

What are the key properties of diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate?

diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate has a molecular weight of 646.70 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[3-[(3,5-dimethoxybenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoyl]amino]propanedioate is sourced from PubChem (CID 99658755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).