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

C28H45N3O5 — CID 23840505

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

(5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840505) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840505
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: (5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC[C@@]1(C)O3
• InChI: InChI=1S/C28H45N3O5/c1-8-11-16-30(15-10-3)26(35)23-28-13-12-27(6,36-28)21(24(33)29(7)14-9-2)22(28)25(34)31(23)20(18-32)17-19(4)5/h9-10,19-23,32H,2-3,8,11-18H2,1,4-7H3/t20-,21+,22+,23?,27-,28?/m1/s1
• InChIKey: RTMKKWRTGDDSRZ-WVLVXJLNSA-N
• XLogP: 2.62
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	2.62
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)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840505) is (5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC[C@@]1(C)O3.

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

The InChIKey is RTMKKWRTGDDSRZ-WVLVXJLNSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-8-11-16-30(15-10-3)26(35)23-28-13-12-27(6,36-28)21(24(33)29(7)14-9-2)22(28)25(34)31(23)20(18-32)17-19(4)5/h9-10,19-23,32H,2-3,8,11-18H2,1,4-7H3/t20-,21+,22+,23?,27-,28?/m1/s1.

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

(5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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 503.68 g/mol, XLogP of 2.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-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 23840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).