(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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

C32H52N4O5S — CID 25075482

About (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 25075482) has the molecular formula C32H52N4O5S and a molecular weight of 604.86 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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: 25075482
• Molecular Formula: C32H52N4O5S
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.37
• IUPAC Name: (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@@H]3CC(C)C12S3
• InChI: InChI=1S/C32H52N4O5S/c1-7-11-34(12-8-2)29(38)26-25-20-23(6)32(42-25)27(26)30(39)36(24(21-37)22(5)10-4)28(32)31(40)35(13-9-3)15-14-33-16-18-41-19-17-33/h7,9,22-28,37H,1,3,8,10-21H2,2,4-6H3/t22-,23?,24-,25-,26+,27-,28?,32?/m0/s1
• InChIKey: PDUXVDUCJVZZQU-YWIIDUJDSA-N
• XLogP: 2.50
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 25075482) is (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@@H]3CC(C)C12S3.

What is the InChIKey of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 PDUXVDUCJVZZQU-YWIIDUJDSA-N. The full InChI is InChI=1S/C32H52N4O5S/c1-7-11-34(12-8-2)29(38)26-25-20-23(6)32(42-25)27(26)30(39)36(24(21-37)22(5)10-4)28(32)31(40)35(13-9-3)15-14-33-16-18-41-19-17-33/h7,9,22-28,37H,1,3,8,10-21H2,2,4-6H3/t22-,23?,24-,25-,26+,27-,28?,32?/m0/s1.

What are the key properties of (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 604.86 g/mol, XLogP of 2.50, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-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 25075482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).