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

C28H45N3O4S — CID 25075656

About (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 25075656) has the molecular formula C28H45N3O4S and a molecular weight of 519.75 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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: 25075656
• Molecular Formula: C28H45N3O4S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.31
• IUPAC Name: (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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(CCCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@H]3CC(C)C12S3
• InChI: InChI=1S/C28H45N3O4S/c1-7-11-12-16-30(15-10-4)27(35)24-28-19(5)17-21(36-28)22(25(33)29(13-8-2)14-9-3)23(28)26(34)31(24)20(6)18-32/h8,10,19-24,32H,2,4,7,9,11-18H2,1,3,5-6H3/t19?,20-,21-,22+,23+,24?,28?/m1/s1
• InChIKey: OFGBVRQOZRJNCD-ZHUOWIISSA-N
• XLogP: 3.33
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	3.33
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-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 25075656) is (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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(CCCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@H]3CC(C)C12S3.

What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 OFGBVRQOZRJNCD-ZHUOWIISSA-N. The full InChI is InChI=1S/C28H45N3O4S/c1-7-11-12-16-30(15-10-4)27(35)24-28-19(5)17-21(36-28)22(25(33)29(13-8-2)14-9-3)23(28)26(34)31(24)20(6)18-32/h8,10,19-24,32H,2,4,7,9,11-18H2,1,3,5-6H3/t19?,20-,21-,22+,23+,24?,28?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 519.75 g/mol, XLogP of 3.33, 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-hydroxypropan-2-yl]-9-methyl-4-oxo-2-N-pentyl-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 25075656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).