(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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

C25H38BrN3O4S — CID 23869923

About (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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 23869923) has the molecular formula C25H38BrN3O4S and a molecular weight of 556.57 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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: 23869923
• Molecular Formula: C25H38BrN3O4S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 555.18
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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(C)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)CCC)N(CCCO)C(=O)[C@H]13
• InChI: InChI=1S/C25H38BrN3O4S/c1-6-10-16(4)28(12-8-3)24(33)21-25-15-17(26)20(34-25)18(22(31)27(5)11-7-2)19(25)23(32)29(21)13-9-14-30/h7-8,16-21,30H,2-3,6,9-15H2,1,4-5H3/t16?,17?,18-,19+,20-,21?,25?/m1/s1
• InChIKey: KDEKZQKGZOBOOV-DRVICTEMSA-N
• XLogP: 2.68
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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 23869923) is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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(C)C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)C(C)CCC)N(CCCO)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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 KDEKZQKGZOBOOV-DRVICTEMSA-N. The full InChI is InChI=1S/C25H38BrN3O4S/c1-6-10-16(4)28(12-8-3)24(33)21-25-15-17(26)20(34-25)18(22(31)27(5)11-7-2)19(25)23(32)29(21)13-9-14-30/h7-8,16-21,30H,2-3,6,9-15H2,1,4-5H3/t16?,17?,18-,19+,20-,21?,25?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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 556.57 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-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 23869923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).