(5R,6R,7R)-3-(2-hydroxyethyl)-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

C29H47N3O5 — CID 25079018

About (5R,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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 25079018) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is (5R,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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: 25079018
• Molecular Formula: C29H47N3O5
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.35
• IUPAC Name: (5R,6R,7R)-3-(2-hydroxyethyl)-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(CCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@H]1O3
• InChI: InChI=1S/C29H47N3O5/c1-9-14-30(15-10-2)24(34)21-20-12-13-29(37-20)22(21)25(35)31(17-18-33)23(29)26(36)32(16-11-3)28(7,8)19-27(4,5)6/h9,11,20-23,33H,1,3,10,12-19H2,2,4-8H3/t20-,21+,22+,23?,29?/m1/s1
• InChIKey: DMUHOTUVRAXKRM-SCBQAJAYSA-N
• XLogP: 3.01
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	3.01
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,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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 25079018) is (5R,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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(CCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@H]1O3.

What is the InChIKey of (5R,6R,7R)-3-(2-hydroxyethyl)-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 DMUHOTUVRAXKRM-SCBQAJAYSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-9-14-30(15-10-2)24(34)21-20-12-13-29(37-20)22(21)25(35)31(17-18-33)23(29)26(36)32(16-11-3)28(7,8)19-27(4,5)6/h9,11,20-23,33H,1,3,10,12-19H2,2,4-8H3/t20-,21+,22+,23?,29?/m1/s1.

What are the key properties of (5R,6R,7R)-3-(2-hydroxyethyl)-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,6R,7R)-3-(2-hydroxyethyl)-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 517.71 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(2-hydroxyethyl)-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 25079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).