(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H36N6O5 — CID 23926677

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926677) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926677
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@]3(C)OC2(CC3C)C1C(=O)NCn1nnc2ccccc21
• InChI: InChI=1S/C30H36N6O5/c1-4-20(16-37)36-25(27(39)32-17-35-22-13-9-8-12-21(22)33-34-35)30-14-18(2)29(3,41-30)23(24(30)28(36)40)26(38)31-15-19-10-6-5-7-11-19/h5-13,18,20,23-25,37H,4,14-17H2,1-3H3,(H,31,38)(H,32,39)/t18?,20?,23-,24-,25?,29+,30?/m0/s1
• InChIKey: IAOZWOZPASTCBL-FNKUHXCYSA-N
• XLogP: 1.60
• TPSA: 138.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926677) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@]3(C)OC2(CC3C)C1C(=O)NCn1nnc2ccccc21.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IAOZWOZPASTCBL-FNKUHXCYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-4-20(16-37)36-25(27(39)32-17-35-22-13-9-8-12-21(22)33-34-35)30-14-18(2)29(3,41-30)23(24(30)28(36)40)26(38)31-15-19-10-6-5-7-11-19/h5-13,18,20,23-25,37H,4,14-17H2,1-3H3,(H,31,38)(H,32,39)/t18?,20?,23-,24-,25?,29+,30?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 560.66 g/mol, XLogP of 1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).