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

C33H47N3O4S — CID 23898002

About (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 23898002) has the molecular formula C33H47N3O4S and a molecular weight of 581.82 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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: 23898002
• Molecular Formula: C33H47N3O4S
• Molecular Weight: 581.82 g/mol
• Exact Mass: 581.33
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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(CCCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C33H47N3O4S/c1-7-10-14-19-34(17-8-2)32(40)29-33-23(6)20-26(41-33)27(28(33)31(39)36(29)25(21-37)22(4)5)30(38)35(18-9-3)24-15-12-11-13-16-24/h8-9,11-13,15-16,22-23,25-29,37H,2-3,7,10,14,17-21H2,1,4-6H3/t23?,25-,26+,27-,28-,29?,33?/m0/s1
• InChIKey: KDGYZVWQIUCQLY-SZGGJZIBSA-N
• XLogP: 4.76
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 23898002) is (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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(CCCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 KDGYZVWQIUCQLY-SZGGJZIBSA-N. The full InChI is InChI=1S/C33H47N3O4S/c1-7-10-14-19-34(17-8-2)32(40)29-33-23(6)20-26(41-33)27(28(33)31(39)36(29)25(21-37)22(4)5)30(38)35(18-9-3)24-15-12-11-13-16-24/h8-9,11-13,15-16,22-23,25-29,37H,2-3,7,10,14,17-21H2,1,4-6H3/t23?,25-,26+,27-,28-,29?,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-pentyl-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,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 581.82 g/mol, XLogP of 4.76, 14 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-pentyl-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 23898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).