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

C30H39BrN6O4S — CID 23812959

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

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812959) has the molecular formula C30H39BrN6O4S and a molecular weight of 659.65 g/mol. Its IUPAC name is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23812959
• Molecular Formula: C30H39BrN6O4S
• Molecular Weight: 659.65 g/mol
• Exact Mass: 658.19
• IUPAC Name: (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3SC12CC3Br
• InChI: InChI=1S/C30H39BrN6O4S/c1-5-13-34(14-6-2)27(39)23-24-28(40)37(19(8-4)17-38)26(30(24)16-20(31)25(23)42-30)29(41)35(15-7-3)18-36-22-12-10-9-11-21(22)32-33-36/h5,7,9-12,19-20,23-26,38H,1,3,6,8,13-18H2,2,4H3/t19?,20?,23-,24-,25-,26?,30?/m0/s1
• InChIKey: VRYOZAMQHWPOJN-UBASUBORSA-N
• XLogP: 3.06
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812959) is (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@H]3SC12CC3Br.

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

The InChIKey is VRYOZAMQHWPOJN-UBASUBORSA-N. The full InChI is InChI=1S/C30H39BrN6O4S/c1-5-13-34(14-6-2)27(39)23-24-28(40)37(19(8-4)17-38)26(30(24)16-20(31)25(23)42-30)29(41)35(15-7-3)18-36-22-12-10-9-11-21(22)32-33-36/h5,7,9-12,19-20,23-26,38H,1,3,6,8,13-18H2,2,4H3/t19?,20?,23-,24-,25-,26?,30?/m0/s1.

What are the key properties of (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 659.65 g/mol, XLogP of 3.06, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).