(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O5 — CID 23753606

About (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753606) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23753606
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@@H]3CCC12O3
• InChI: InChI=1S/C32H45N3O5/c1-5-9-13-20-33(18-6-2)31(39)28-32-17-16-25(40-32)26(27(32)30(38)35(28)24(8-4)22-36)29(37)34(19-7-3)21-23-14-11-10-12-15-23/h6-7,10-12,14-15,24-28,36H,2-3,5,8-9,13,16-22H2,1,4H3/t24?,25-,26+,27-,28?,32?/m0/s1
• InChIKey: UASQNYWKDUOJCP-CRXHOPFOSA-N
• XLogP: 3.55
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753606) is (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@@H]3CCC12O3.

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

The InChIKey is UASQNYWKDUOJCP-CRXHOPFOSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-5-9-13-20-33(18-6-2)31(39)28-32-17-16-25(40-32)26(27(32)30(38)35(28)24(8-4)22-36)29(37)34(19-7-3)21-23-14-11-10-12-15-23/h6-7,10-12,14-15,24-28,36H,2-3,5,8-9,13,16-22H2,1,4H3/t24?,25-,26+,27-,28?,32?/m0/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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 3.55, 15 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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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 23753606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).