(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35N3O5 — CID 23926300

About (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926300) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926300
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)NCc3ccccc3)C23CC(C)[C@]1(C)O3
• InChI: InChI=1S/C29H35N3O5/c1-18-15-29-23(22(25(34)30-3)28(18,2)37-29)27(36)32(21(17-33)14-19-10-6-4-7-11-19)24(29)26(35)31-16-20-12-8-5-9-13-20/h4-13,18,21-24,33H,14-17H2,1-3H3,(H,30,34)(H,31,35)/t18?,21-,22-,23+,24?,28+,29?/m1/s1
• InChIKey: UXKXCKUZAFEAGU-PYBPKKDMSA-N
• XLogP: 1.66
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926300) is (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)NCc3ccccc3)C23CC(C)[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is UXKXCKUZAFEAGU-PYBPKKDMSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-15-29-23(22(25(34)30-3)28(18,2)37-29)27(36)32(21(17-33)14-19-10-6-4-7-11-19)24(29)26(35)31-16-20-12-8-5-9-13-20/h4-13,18,21-24,33H,14-17H2,1-3H3,(H,30,34)(H,31,35)/t18?,21-,22-,23+,24?,28+,29?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 505.62 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).