(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H42BrN3O4S — CID 23953636

About (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953636) has the molecular formula C31H42BrN3O4S and a molecular weight of 632.67 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953636
• Molecular Formula: C31H42BrN3O4S
• Molecular Weight: 632.67 g/mol
• Exact Mass: 631.21
• IUPAC Name: (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br
• InChI: InChI=1S/C31H42BrN3O4S/c1-5-9-13-18-33(16-6-2)30(39)27-31-19-23(32)26(40-31)24(25(31)29(38)35(27)21(8-4)20-36)28(37)34(17-7-3)22-14-11-10-12-15-22/h6-7,10-12,14-15,21,23-27,36H,2-3,5,8-9,13,16-20H2,1,4H3/t21-,23?,24-,25-,26-,27?,31?/m0/s1
• InChIKey: BURCZNPKZRUFED-ZUTLTGJKSA-N
• XLogP: 4.65
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953636) is (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br.

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

The InChIKey is BURCZNPKZRUFED-ZUTLTGJKSA-N. The full InChI is InChI=1S/C31H42BrN3O4S/c1-5-9-13-18-33(16-6-2)30(39)27-31-19-23(32)26(40-31)24(25(31)29(38)35(27)21(8-4)20-36)28(37)34(17-7-3)22-14-11-10-12-15-22/h6-7,10-12,14-15,21,23-27,36H,2-3,5,8-9,13,16-20H2,1,4H3/t21-,23?,24-,25-,26-,27?,31?/m0/s1.

What are the key properties of (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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 632.67 g/mol, XLogP of 4.65, 14 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-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-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 23953636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).