(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H49N3O5 — CID 23896342

About (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896342) has the molecular formula C34H49N3O5 and a molecular weight of 579.78 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896342
• Molecular Formula: C34H49N3O5
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.37
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C34H49N3O5/c1-7-10-14-21-35(19-8-2)32(41)29-34-18-17-33(6,42-34)27(28(34)31(40)37(29)26(23-38)24(4)5)30(39)36(20-9-3)22-25-15-12-11-13-16-25/h8-9,11-13,15-16,24,26-29,38H,2-3,7,10,14,17-23H2,1,4-6H3/t26-,27+,28-,29?,33-,34?/m0/s1
• InChIKey: IHDOTTUQUIXKEP-OEBMIGIPSA-N
• XLogP: 4.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	4.19
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896342) is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)CCC12O3.

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

The InChIKey is IHDOTTUQUIXKEP-OEBMIGIPSA-N. The full InChI is InChI=1S/C34H49N3O5/c1-7-10-14-21-35(19-8-2)32(41)29-34-18-17-33(6,42-34)27(28(34)31(40)37(29)26(23-38)24(4)5)30(39)36(20-9-3)22-25-15-12-11-13-16-25/h8-9,11-13,15-16,24,26-29,38H,2-3,7,10,14,17-23H2,1,4-6H3/t26-,27+,28-,29?,33-,34?/m0/s1.

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

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 579.78 g/mol, XLogP of 4.19, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).