(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23867902) has the molecular formula C21H31BrN2O5S and a molecular weight of 503.46 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	23867902
Molecular Formula	C21H31BrN2O5S
Molecular Weight	503.46 g/mol
Exact Mass	502.11
IUPAC Name	(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)(C)C
InChI	InChI=1S/C21H31BrN2O5S/c1-6-8-23(20(3,4)5)18(27)16-21-9-12(22)15(30-21)13(19(28)29)14(21)17(26)24(16)11(7-2)10-25/h6,11-16,25H,1,7-10H2,2-5H3,(H,28,29)/t11?,12?,13-,14+,15-,16?,21?/m1/s1
InChIKey	JDWIDMWGMHBKMH-VJZABAHNSA-N
XLogP	2.12
TPSA	98.15 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23867902) is (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3SC12CC3Br)C(C)(C)C.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is JDWIDMWGMHBKMH-VJZABAHNSA-N. The full InChI is InChI=1S/C21H31BrN2O5S/c1-6-8-23(20(3,4)5)18(27)16-21-9-12(22)15(30-21)13(19(28)29)14(21)17(26)24(16)11(7-2)10-25/h6,11-16,25H,1,7-10H2,2-5H3,(H,28,29)/t11?,12?,13-,14+,15-,16?,21?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 503.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23867902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).