(5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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

C31H43N3O5 — CID 23869056

About (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 23869056) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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: 23869056
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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(Cc1ccccc1)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(C)CCC12O3
• InChI: InChI=1S/C31H43N3O5/c1-6-17-32(18-7-2)27(36)24-25-28(37)34(23(9-4)21-35)26(31(25)16-15-30(24,5)39-31)29(38)33(19-8-3)20-22-13-11-10-12-14-22/h6,8,10-14,23-26,35H,1,3,7,9,15-21H2,2,4-5H3/t23-,24-,25-,26?,30+,31?/m0/s1
• InChIKey: JDBBQGOBGOLDGP-HNPKKVJCSA-N
• XLogP: 3.16
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.16
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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 23869056) is (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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(Cc1ccccc1)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@]3(C)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 JDBBQGOBGOLDGP-HNPKKVJCSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-6-17-32(18-7-2)27(36)24-25-28(37)34(23(9-4)21-35)26(31(25)16-15-30(24,5)39-31)29(38)33(19-8-3)20-22-13-11-10-12-14-22/h6,8,10-14,23-26,35H,1,3,7,9,15-21H2,2,4-5H3/t23-,24-,25-,26?,30+,31?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 537.70 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 23869056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).