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

About (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981586) has the molecular formula C21H34BrN3O4S and a molecular weight of 504.49 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-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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23981586
Molecular Formula	C21H34BrN3O4S
Molecular Weight	504.49 g/mol
Exact Mass	503.15
IUPAC Name	(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(C)(C)C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
InChI	InChI=1S/C21H34BrN3O4S/c1-10(2)7-11(9-26)25-16(18(28)24-20(3,4)5)21-8-12(22)15(30-21)13(17(27)23-6)14(21)19(25)29/h10-16,26H,7-9H2,1-6H3,(H,23,27)(H,24,28)/t11-,12?,13-,14+,15-,16?,21?/m1/s1
InChIKey	UKCMVKTUIRTCOE-YHGPSNTESA-N
XLogP	1.52
TPSA	98.74 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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-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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981586) is (5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-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-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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)NC(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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UKCMVKTUIRTCOE-YHGPSNTESA-N. The full InChI is InChI=1S/C21H34BrN3O4S/c1-10(2)7-11(9-26)25-16(18(28)24-20(3,4)5)21-8-12(22)15(30-21)13(17(27)23-6)14(21)19(25)29/h10-16,26H,7-9H2,1-6H3,(H,23,27)(H,24,28)/t11-,12?,13-,14+,15-,16?,21?/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-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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 504.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 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-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).