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

C30H28ClN3O4S — CID 98111080

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

(1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98111080) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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: (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98111080
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C[C@]12C=C[C@@]3(O1)[C@H](C(=O)N(Cc1ccc(Cl)cc1)[C@@H]3C(=O)NCc1ccccc1)[C@@H]2C(=O)NCc1cccs1
• InChI: InChI=1S/C30H28ClN3O4S/c1-29-13-14-30(38-29)24(23(29)26(35)33-17-22-8-5-15-39-22)28(37)34(18-20-9-11-21(31)12-10-20)25(30)27(36)32-16-19-6-3-2-4-7-19/h2-15,23-25H,16-18H2,1H3,(H,32,36)(H,33,35)/t23-,24+,25-,29-,30-/m1/s1
• InChIKey: IDYOZKRUOUWQBH-MGSDLZLPSA-N
• XLogP: 4.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98111080) is (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-6-N-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@]12C=C[C@@]3(O1)[C@H](C(=O)N(Cc1ccc(Cl)cc1)[C@@H]3C(=O)NCc1ccccc1)[C@@H]2C(=O)NCc1cccs1.

What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 IDYOZKRUOUWQBH-MGSDLZLPSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-29-13-14-30(38-29)24(23(29)26(35)33-17-22-8-5-15-39-22)28(37)34(18-20-9-11-21(31)12-10-20)25(30)27(36)32-16-19-6-3-2-4-7-19/h2-15,23-25H,16-18H2,1H3,(H,32,36)(H,33,35)/t23-,24+,25-,29-,30-/m1/s1.

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

(1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 562.09 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-7-methyl-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 98111080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).