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

C28H45N3O5 — CID 25083888

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

(5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25083888) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25083888
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C28H45N3O5/c1-9-14-29(15-10-2)24(33)21-20-12-13-28(36-20)22(21)25(34)31(19(17-32)18(4)5)23(28)26(35)30(16-11-3)27(6,7)8/h9,11,18-23,32H,1,3,10,12-17H2,2,4-8H3/t19-,20-,21+,22-,23?,28?/m0/s1
• InChIKey: KCGJDXXPUNFRES-AILBKRTESA-N
• XLogP: 2.62
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• 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,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25083888) is (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)C)N([C@@H](CO)C(C)C)C(=O)[C@H]13.

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

The InChIKey is KCGJDXXPUNFRES-AILBKRTESA-N. The full InChI is InChI=1S/C28H45N3O5/c1-9-14-29(15-10-2)24(33)21-20-12-13-28(36-20)22(21)25(34)31(19(17-32)18(4)5)23(28)26(35)30(16-11-3)27(6,7)8/h9,11,18-23,32H,1,3,10,12-17H2,2,4-8H3/t19-,20-,21+,22-,23?,28?/m0/s1.

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

(5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25083888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).