(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H42BrN3O4S — CID 23812981

About (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812981) has the molecular formula C27H42BrN3O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812981
• Molecular Formula: C27H42BrN3O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 583.21
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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)(C)C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C27H42BrN3O4S/c1-9-11-29(8)23(33)19-20-24(34)31(17(15-32)13-16(3)4)22(27(20)14-18(28)21(19)36-27)25(35)30(12-10-2)26(5,6)7/h9-10,16-22,32H,1-2,11-15H2,3-8H3/t17-,18?,19-,20+,21-,22?,27?/m1/s1
• InChIKey: PXWXDFIRYJSYFX-WVOGOPTKSA-N
• XLogP: 3.32
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	3.32
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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812981) is (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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)(C)C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PXWXDFIRYJSYFX-WVOGOPTKSA-N. The full InChI is InChI=1S/C27H42BrN3O4S/c1-9-11-29(8)23(33)19-20-24(34)31(17(15-32)13-16(3)4)22(27(20)14-18(28)21(19)36-27)25(35)30(12-10-2)26(5,6)7/h9-10,16-22,32H,1-2,11-15H2,3-8H3/t17-,18?,19-,20+,21-,22?,27?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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 584.62 g/mol, XLogP of 3.32, 10 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-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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 23812981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).