(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C38H40ClN3O4S — CID 23812625

About (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812625) has the molecular formula C38H40ClN3O4S and a molecular weight of 670.28 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812625
• Molecular Formula: C38H40ClN3O4S
• Molecular Weight: 670.28 g/mol
• Exact Mass: 669.24
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C38H40ClN3O4S/c1-4-22-40(24-26-12-8-6-9-13-26)34(44)31-32-35(45)42(30(25-43)27-14-10-7-11-15-27)33(38(32)21-20-37(31,3)47-38)36(46)41(23-5-2)29-18-16-28(39)17-19-29/h4-19,30-33,43H,1-2,20-25H2,3H3/t30-,31+,32+,33?,37-,38?/m1/s1
• InChIKey: MTVPFHLIKPKMKS-ZSYIXSRCSA-N
• XLogP: 6.29
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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 (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812625) is (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is MTVPFHLIKPKMKS-ZSYIXSRCSA-N. The full InChI is InChI=1S/C38H40ClN3O4S/c1-4-22-40(24-26-12-8-6-9-13-26)34(44)31-32-35(45)42(30(25-43)27-14-10-7-11-15-27)33(38(32)21-20-37(31,3)47-38)36(46)41(23-5-2)29-18-16-28(39)17-19-29/h4-19,30-33,43H,1-2,20-25H2,3H3/t30-,31+,32+,33?,37-,38?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 670.28 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).