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

C39H45N3O4S — CID 23754011

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

(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754011) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23754011
• Molecular Formula: C39H45N3O4S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.31
• IUPAC Name: (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)CCC12S3)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H45N3O4S/c1-6-22-40(29-16-10-9-11-17-29)35(44)32-33-36(45)42(31(25-43)26(4)8-3)34(39(33)21-20-38(32,5)47-39)37(46)41(23-7-2)30-19-18-27-14-12-13-15-28(27)24-30/h6-7,9-19,24,26,31-34,43H,1-2,8,20-23,25H2,3-5H3/t26-,31-,32+,33-,34?,38-,39?/m0/s1
• InChIKey: OPVVTXIBLHEKAR-NDKQCVJLSA-N
• XLogP: 6.47
• 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	651.87
LogP ≤ 5	6.47
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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754011) is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@]3(C)CCC12S3)c1ccc2ccccc2c1.

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

The InChIKey is OPVVTXIBLHEKAR-NDKQCVJLSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-6-22-40(29-16-10-9-11-17-29)35(44)32-33-36(45)42(31(25-43)26(4)8-3)34(39(33)21-20-38(32,5)47-39)37(46)41(23-7-2)30-19-18-27-14-12-13-15-28(27)24-30/h6-7,9-19,24,26,31-34,43H,1-2,8,20-23,25H2,3-5H3/t26-,31-,32+,33-,34?,38-,39?/m0/s1.

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

(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 651.87 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 23754011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).