(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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

C39H49N3O4S — CID 23869431

About (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23869431) has the molecular formula C39H49N3O4S and a molecular weight of 655.91 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: 23869431
• Molecular Formula: C39H49N3O4S
• Molecular Weight: 655.91 g/mol
• Exact Mass: 655.34
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)Cc3ccccc3)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C39H49N3O4S/c1-4-23-40(26-29-17-11-7-12-18-29)35(44)32-33-36(45)42(31(27-43)25-28-15-9-6-10-16-28)34(39(33)22-21-38(32,3)47-39)37(46)41(24-5-2)30-19-13-8-14-20-30/h4-7,9-12,15-18,30-34,43H,1-2,8,13-14,19-27H2,3H3/t31-,32+,33+,34?,38-,39?/m1/s1
• InChIKey: WSDSFORAEZITDL-CKLZHCLMSA-N
• XLogP: 5.63
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.91
LogP ≤ 5	5.63
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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23869431) is (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)Cc3ccccc3)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)S3.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 WSDSFORAEZITDL-CKLZHCLMSA-N. The full InChI is InChI=1S/C39H49N3O4S/c1-4-23-40(26-29-17-11-7-12-18-29)35(44)32-33-36(45)42(31(27-43)25-28-15-9-6-10-16-28)34(39(33)22-21-38(32,3)47-39)37(46)41(24-5-2)30-19-13-8-14-20-30/h4-7,9-12,15-18,30-34,43H,1-2,8,13-14,19-27H2,3H3/t31-,32+,33+,34?,38-,39?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 655.91 g/mol, XLogP of 5.63, 13 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-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23869431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).