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

C33H55N3O4S — CID 25092712

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

(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092712) has the molecular formula C33H55N3O4S and a molecular weight of 589.89 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25092712
• Molecular Formula: C33H55N3O4S
• Molecular Weight: 589.89 g/mol
• Exact Mass: 589.39
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
• InChI: InChI=1S/C33H55N3O4S/c1-12-15-34(16-13-2)28(38)25-24-18-22(6)33(41-24)26(25)29(39)36(23(19-37)21(4)5)27(33)30(40)35(17-14-3)32(10,11)20-31(7,8)9/h12,14,21-27,37H,1,3,13,15-20H2,2,4-11H3/t22?,23-,24+,25-,26-,27?,33?/m0/s1
• InChIKey: LQOQXGBZSHWJRZ-QHNSTGDMSA-N
• XLogP: 4.99
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.89
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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092712) is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C.

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

The InChIKey is LQOQXGBZSHWJRZ-QHNSTGDMSA-N. The full InChI is InChI=1S/C33H55N3O4S/c1-12-15-34(16-13-2)28(38)25-24-18-22(6)33(41-24)26(25)29(39)36(23(19-37)21(4)5)27(33)30(40)35(17-14-3)32(10,11)20-31(7,8)9/h12,14,21-27,37H,1,3,13,15-20H2,2,4-11H3/t22?,23-,24+,25-,26-,27?,33?/m0/s1.

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

(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 589.89 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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).