(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H46N6O5 — CID 23753730

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753730) has the molecular formula C33H46N6O5 and a molecular weight of 606.77 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23753730
• Molecular Formula: C33H46N6O5
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.35
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C33H46N6O5/c1-7-16-36(17-8-2)29(41)26-27-30(42)39(23(20-40)19-22(4)5)28(33(27)15-14-32(26,6)44-33)31(43)37(18-9-3)21-38-25-13-11-10-12-24(25)34-35-38/h7,9-13,22-23,26-28,40H,1,3,8,14-21H2,2,4-6H3/t23-,26+,27+,28?,32-,33?/m1/s1
• InChIKey: BZQABJQLPBEHCY-PCBNSHIUSA-N
• XLogP: 3.00
• TPSA: 121.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753730) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(C)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BZQABJQLPBEHCY-PCBNSHIUSA-N. The full InChI is InChI=1S/C33H46N6O5/c1-7-16-36(17-8-2)29(41)26-27-30(42)39(23(20-40)19-22(4)5)28(33(27)15-14-32(26,6)44-33)31(43)37(18-9-3)21-38-25-13-11-10-12-24(25)34-35-38/h7,9-13,22-23,26-28,40H,1,3,8,14-21H2,2,4-6H3/t23-,26+,27+,28?,32-,33?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 606.77 g/mol, XLogP of 3.00, 14 rotatable bonds, 1 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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).