(5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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

C41H49N3O5 — CID 23981978

About (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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 23981978) has the molecular formula C41H49N3O5 and a molecular weight of 663.86 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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: 23981978
• Molecular Formula: C41H49N3O5
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.37
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C41H49N3O5/c1-7-21-42(25-29-15-11-10-12-16-29)37(46)34-35-38(47)44(33(26-45)27(4)9-3)36(41(35)24-28(5)40(34,6)49-41)39(48)43(22-8-2)32-20-19-30-17-13-14-18-31(30)23-32/h7-8,10-20,23,27-28,33-36,45H,1-2,9,21-22,24-26H2,3-6H3/t27-,28?,33-,34+,35-,36?,40-,41?/m0/s1
• InChIKey: JCMVPVMFCQNFFV-QKQRHXFESA-N
• XLogP: 5.99
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	5.99
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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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 23981978) is (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(C)[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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 JCMVPVMFCQNFFV-QKQRHXFESA-N. The full InChI is InChI=1S/C41H49N3O5/c1-7-21-42(25-29-15-11-10-12-16-29)37(46)34-35-38(47)44(33(26-45)27(4)9-3)36(41(35)24-28(5)40(34,6)49-41)39(48)43(22-8-2)32-20-19-30-17-13-14-18-31(30)23-32/h7-8,10-20,23,27-28,33-36,45H,1-2,9,21-22,24-26H2,3-6H3/t27-,28?,33-,34+,35-,36?,40-,41?/m0/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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 663.86 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7,8-dimethyl-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 23981978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).