(5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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

C32H45N3O4S — CID 23840930

About (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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 23840930) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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: 23840930
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
• InChI: InChI=1S/C32H45N3O4S/c1-7-17-33(18-8-2)28(37)25-26-29(38)35(24(21-36)22(4)5)27(32(26)16-15-31(25,6)40-32)30(39)34(19-9-3)20-23-13-11-10-12-14-23/h7,9-14,22,24-27,36H,1,3,8,15-21H2,2,4-6H3/t24-,25+,26-,27?,31-,32?/m0/s1
• InChIKey: MXQUJUUPQYTDAT-PUAMMZEKSA-N
• XLogP: 4.12
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.80
LogP ≤ 5	4.12
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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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 23840930) is (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3.

What is the InChIKey of (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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 MXQUJUUPQYTDAT-PUAMMZEKSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-7-17-33(18-8-2)28(37)25-26-29(38)35(24(21-36)22(4)5)27(32(26)16-15-31(25,6)40-32)30(39)34(19-9-3)20-23-13-11-10-12-14-23/h7,9-14,22,24-27,36H,1,3,8,15-21H2,2,4-6H3/t24-,25+,26-,27?,31-,32?/m0/s1.

What are the key properties of (5S,6R,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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 567.80 g/mol, XLogP of 4.12, 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-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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 23840930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).