(5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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

C26H38BrN3O4S — CID 23925656

About (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 23925656) has the molecular formula C26H38BrN3O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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: 23925656
• Molecular Formula: C26H38BrN3O4S
• Molecular Weight: 568.58 g/mol
• Exact Mass: 567.18
• IUPAC Name: (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C26H38BrN3O4S/c1-5-12-28(4)23(32)19-20-24(33)30(16(3)15-31)22(26(20)14-18(27)21(19)35-26)25(34)29(13-6-2)17-10-8-7-9-11-17/h5-6,16-22,31H,1-2,7-15H2,3-4H3/t16-,18?,19+,20+,21+,22?,26?/m1/s1
• InChIKey: BHLGGONIUXYUKE-PCVIRBBHSA-N
• XLogP: 2.82
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	2.82
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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 23925656) is (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 BHLGGONIUXYUKE-PCVIRBBHSA-N. The full InChI is InChI=1S/C26H38BrN3O4S/c1-5-12-28(4)23(32)19-20-24(33)30(16(3)15-31)22(26(20)14-18(27)21(19)35-26)25(34)29(13-6-2)17-10-8-7-9-11-17/h5-6,16-22,31H,1-2,7-15H2,3-4H3/t16-,18?,19+,20+,21+,22?,26?/m1/s1.

What are the key properties of (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 568.58 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-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 23925656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).