(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H45N3O5 — CID 23980484

About (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980484) has the molecular formula C30H45N3O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980484
• Molecular Formula: C30H45N3O5
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.34
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C30H45N3O5/c1-6-12-20(5)32-27(36)25-30-16-15-29(8-3,38-30)23(26(35)31-17-21-13-10-9-11-14-21)24(30)28(37)33(25)22(18-34)19(4)7-2/h9-11,13-14,19-20,22-25,34H,6-8,12,15-18H2,1-5H3,(H,31,35)(H,32,36)/t19-,20?,22-,23-,24-,25?,29+,30?/m0/s1
• InChIKey: APEVJLWZZZJYLB-HBAKSDIGSA-N
• XLogP: 3.17
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980484) is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@]3(CC)CCC12O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is APEVJLWZZZJYLB-HBAKSDIGSA-N. The full InChI is InChI=1S/C30H45N3O5/c1-6-12-20(5)32-27(36)25-30-16-15-29(8-3,38-30)23(26(35)31-17-21-13-10-9-11-14-21)24(30)28(37)33(25)22(18-34)19(4)7-2/h9-11,13-14,19-20,22-25,34H,6-8,12,15-18H2,1-5H3,(H,31,35)(H,32,36)/t19-,20?,22-,23-,24-,25?,29+,30?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 527.71 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).