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

C35H45N3O5 — CID 23896270

About (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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 23896270) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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: 23896270
• Molecular Formula: C35H45N3O5
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.34
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C35H45N3O5/c1-7-18-36(6)31(40)28-29-32(41)38(27(22-39)20-23(4)5)30(35(29)17-16-34(28,9-3)43-35)33(42)37(19-8-2)26-15-14-24-12-10-11-13-25(24)21-26/h7-8,10-15,21,23,27-30,39H,1-2,9,16-20,22H2,3-6H3/t27-,28-,29+,30?,34+,35?/m1/s1
• InChIKey: ZFCLVGBIQHDKHI-WNAFNNAMSA-N
• XLogP: 4.57
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	4.57
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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896270) is (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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 ZFCLVGBIQHDKHI-WNAFNNAMSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-7-18-36(6)31(40)28-29-32(41)38(27(22-39)20-23(4)5)30(35(29)17-16-34(28,9-3)43-35)33(42)37(19-8-2)26-15-14-24-12-10-11-13-25(24)21-26/h7-8,10-15,21,23,27-30,39H,1-2,9,16-20,22H2,3-6H3/t27-,28-,29+,30?,34+,35?/m1/s1.

What are the key properties of (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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 587.76 g/mol, XLogP of 4.57, 12 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-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-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 23896270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).