(5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H53N3O6 — CID 23981974

About (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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 23981974) has the molecular formula C36H53N3O6 and a molecular weight of 623.84 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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: 23981974
• Molecular Formula: C36H53N3O6
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.39
• IUPAC Name: (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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(CCCC)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(C)OC12CC3C
• InChI: InChI=1S/C36H53N3O6/c1-9-14-21-37(19-10-2)34(43)31-36-22-25(7)35(8,45-36)29(30(36)33(42)39(31)28(23-40)24(6)12-4)32(41)38(20-11-3)26-15-17-27(18-16-26)44-13-5/h10-11,15-18,24-25,28-31,40H,2-3,9,12-14,19-23H2,1,4-8H3/t24-,25?,28-,29+,30-,31?,35-,36?/m0/s1
• InChIKey: QJTMPESXWCHCFB-GNXZBCQZSA-N
• XLogP: 4.84
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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 23981974) is (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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(CCCC)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(C)OC12CC3C.

What is the InChIKey of (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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 QJTMPESXWCHCFB-GNXZBCQZSA-N. The full InChI is InChI=1S/C36H53N3O6/c1-9-14-21-37(19-10-2)34(43)31-36-22-25(7)35(8,45-36)29(30(36)33(42)39(31)28(23-40)24(6)12-4)32(41)38(20-11-3)26-15-17-27(18-16-26)44-13-5/h10-11,15-18,24-25,28-31,40H,2-3,9,12-14,19-23H2,1,4-8H3/t24-,25?,28-,29+,30-,31?,35-,36?/m0/s1.

What are the key properties of (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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 623.84 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-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 23981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).