(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H49N3O4S — CID 23841374

About (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841374) has the molecular formula C34H49N3O4S and a molecular weight of 595.85 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841374
• Molecular Formula: C34H49N3O4S
• Molecular Weight: 595.85 g/mol
• Exact Mass: 595.34
• IUPAC Name: (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C34H49N3O4S/c1-9-15-35(16-10-2)31(39)27-26-19-24(8)34(42-26)28(27)32(40)37(25(20-38)18-21(4)5)30(34)33(41)36(17-11-3)29-22(6)13-12-14-23(29)7/h9,11-14,21,24-28,30,38H,1,3,10,15-20H2,2,4-8H3/t24?,25-,26+,27-,28+,30?,34?/m1/s1
• InChIKey: TXXZIPIMKTZYGQ-BFIQLNMHSA-N
• XLogP: 4.99
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.85
LogP ≤ 5	4.99
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)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841374) is (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is TXXZIPIMKTZYGQ-BFIQLNMHSA-N. The full InChI is InChI=1S/C34H49N3O4S/c1-9-15-35(16-10-2)31(39)27-26-19-24(8)34(42-26)28(27)32(40)37(25(20-38)18-21(4)5)30(34)33(41)36(17-11-3)29-22(6)13-12-14-23(29)7/h9,11-14,21,24-28,30,38H,1,3,10,15-20H2,2,4-8H3/t24?,25-,26+,27-,28+,30?,34?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 595.85 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).