(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124766025) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	124766025
Molecular Formula	C30H29N3O4S
Molecular Weight	527.65 g/mol
Exact Mass	527.19
IUPAC Name	(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1
InChI	InChI=1S/C30H29N3O4S/c1-18-10-11-22(19(2)15-18)33-26(28(35)31-16-20-7-4-3-5-8-20)30-13-12-23(37-30)24(25(30)29(33)36)27(34)32-17-21-9-6-14-38-21/h3-15,23-26H,16-17H2,1-2H3,(H,31,35)(H,32,34)/t23-,24-,25+,26+,30+/m1/s1
InChIKey	QRZADRCBMRTNFR-PWVMNMNYSA-N
XLogP	3.65
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124766025) is (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)NCc4cccs4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NCc2ccccc2)c(C)c1.

What is the InChIKey of (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is QRZADRCBMRTNFR-PWVMNMNYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-18-10-11-22(19(2)15-18)33-26(28(35)31-16-20-7-4-3-5-8-20)30-13-12-23(37-30)24(25(30)29(33)36)27(34)32-17-21-9-6-14-38-21/h3-15,23-26H,16-17H2,1-2H3,(H,31,35)(H,32,34)/t23-,24-,25+,26+,30+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 527.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7R)-2-N-benzyl-3-(2,4-dimethylphenyl)-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124766025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).