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

C32H45N3O4S — CID 23953883

About (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953883) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953883
• Molecular Formula: C32H45N3O4S
• Molecular Weight: 567.80 g/mol
• Exact Mass: 567.31
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23S[C@@H]1CC3C
• InChI: InChI=1S/C32H45N3O4S/c1-6-13-23(5)34(17-8-3)31(39)28-32-22(4)20-25(40-32)26(27(32)30(38)35(28)18-12-19-36)29(37)33(16-7-2)21-24-14-10-9-11-15-24/h7-11,14-15,22-23,25-28,36H,2-3,6,12-13,16-21H2,1,4-5H3/t22?,23?,25-,26+,27+,28?,32?/m1/s1
• InChIKey: QGJWOFFBDZNSID-DVCRIYTJSA-N
• XLogP: 4.12
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• 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,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953883) is (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23S[C@@H]1CC3C.

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

The InChIKey is QGJWOFFBDZNSID-DVCRIYTJSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-6-13-23(5)34(17-8-3)31(39)28-32-22(4)20-25(40-32)26(27(32)30(38)35(28)18-12-19-36)29(37)33(16-7-2)21-24-14-10-9-11-15-24/h7-11,14-15,22-23,25-28,36H,2-3,6,12-13,16-21H2,1,4-5H3/t22?,23?,25-,26+,27+,28?,32?/m1/s1.

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

(5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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 567.80 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-pentan-2-yl-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 23953883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).