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

C34H57N3O5 — CID 23840108

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

(5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840108) has the molecular formula C34H57N3O5 and a molecular weight of 587.85 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840108
• Molecular Formula: C34H57N3O5
• Molecular Weight: 587.85 g/mol
• Exact Mass: 587.43
• IUPAC Name: (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
• InChI: InChI=1S/C34H57N3O5/c1-12-17-35(18-13-2)28(39)25-26-29(40)37(24(21-38)20-23(4)5)27(34(26)16-15-33(25,11)42-34)30(41)36(19-14-3)32(9,10)22-31(6,7)8/h12,14,23-27,38H,1,3,13,15-22H2,2,4-11H3/t24-,25-,26+,27?,33+,34?/m1/s1
• InChIKey: MJPNKGFVPSZVLJ-IFVLZODMSA-N
• XLogP: 4.81
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840108) is (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3.

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

The InChIKey is MJPNKGFVPSZVLJ-IFVLZODMSA-N. The full InChI is InChI=1S/C34H57N3O5/c1-12-17-35(18-13-2)28(39)25-26-29(40)37(24(21-38)20-23(4)5)27(34(26)16-15-33(25,11)42-34)30(41)36(19-14-3)32(9,10)22-31(6,7)8/h12,14,23-27,38H,1,3,13,15-22H2,2,4-11H3/t24-,25-,26+,27?,33+,34?/m1/s1.

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

(5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 587.85 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).