(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O5 — CID 23952266

About (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952266) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23952266
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(CC)O3)c1ccccc1
• InChI: InChI=1S/C32H45N3O5/c1-6-14-23(5)33(19-7-2)30(39)27-32-18-17-31(9-4,40-32)25(26(32)29(38)35(27)21-13-22-36)28(37)34(20-8-3)24-15-11-10-12-16-24/h7-8,10-12,15-16,23,25-27,36H,2-3,6,9,13-14,17-22H2,1,4-5H3/t23?,25-,26+,27?,31+,32?/m1/s1
• InChIKey: JPPACODKMLMLGF-LDAPIYJBSA-N
• XLogP: 3.95
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.95
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)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952266) is (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@]1(CC)O3)c1ccccc1.

What is the InChIKey of (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is JPPACODKMLMLGF-LDAPIYJBSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-6-14-23(5)33(19-7-2)30(39)27-32-18-17-31(9-4,40-32)25(26(32)29(38)35(27)21-13-22-36)28(37)34(20-8-3)24-15-11-10-12-16-24/h7-8,10-12,15-16,23,25-27,36H,2-3,6,9,13-14,17-22H2,1,4-5H3/t23?,25-,26+,27?,31+,32?/m1/s1.

What are the key properties of (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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 551.73 g/mol, XLogP of 3.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-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 23952266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).