(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H34N6O4S — CID 23897038

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897038) has the molecular formula C33H34N6O4S and a molecular weight of 610.74 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897038
• Molecular Formula: C33H34N6O4S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.24
• IUPAC Name: (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NCn1nnc2ccccc21)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3
• InChI: InChI=1S/C33H34N6O4S/c40-19-23(17-21-9-3-1-4-10-21)39-29(31(42)35-20-38-25-14-8-7-13-24(25)36-37-38)33-16-15-26(44-33)27(28(33)32(39)43)30(41)34-18-22-11-5-2-6-12-22/h1-14,23,26-29,40H,15-20H2,(H,34,41)(H,35,42)/t23-,26+,27-,28+,29?,33?/m1/s1
• InChIKey: RCTNFEICWGLHNB-WUCGQRHOSA-N
• XLogP: 2.52
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897038) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCn1nnc2ccccc21)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12S3.

What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is RCTNFEICWGLHNB-WUCGQRHOSA-N. The full InChI is InChI=1S/C33H34N6O4S/c40-19-23(17-21-9-3-1-4-10-21)39-29(31(42)35-20-38-25-14-8-7-13-24(25)36-37-38)33-16-15-26(44-33)27(28(33)32(39)43)30(41)34-18-22-11-5-2-6-12-22/h1-14,23,26-29,40H,15-20H2,(H,34,41)(H,35,42)/t23-,26+,27-,28+,29?,33?/m1/s1.

What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 610.74 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).