2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

About 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide

2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (PubChem CID 6608470) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
PubChem CID	6608470
Molecular Formula	C34H38N2O5
Molecular Weight	554.69 g/mol
Exact Mass	554.28
IUPAC Name	2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
SMILES	O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1
InChI	InChI=1S/C34H38N2O5/c37-23-30(21-26-14-6-2-7-15-26)35-32(38)22-28-18-10-11-19-29(20-25-12-4-1-5-13-25)34(40)41-24-31(36-33(28)39)27-16-8-3-9-17-27/h1-17,28-31,37H,18-24H2,(H,35,38)(H,36,39)/t28-,29-,30-,31+/m1/s1
InChIKey	ISUTWPIASAPEAN-VTMRUAGOSA-N
XLogP	4.32
TPSA	104.73 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide (CID 6608470) is 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is O=C(C[C@H]1CC=CC[C@H](Cc2ccccc2)C(=O)OC[C@@H](c2ccccc2)NC1=O)N[C@@H](CO)Cc1ccccc1.

What is the InChIKey of 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

The InChIKey is ISUTWPIASAPEAN-VTMRUAGOSA-N. The full InChI is InChI=1S/C34H38N2O5/c37-23-30(21-26-14-6-2-7-15-26)35-32(38)22-28-18-10-11-19-29(20-25-12-4-1-5-13-25)34(40)41-24-31(36-33(28)39)27-16-8-3-9-17-27/h1-17,28-31,37H,18-24H2,(H,35,38)(H,36,39)/t28-,29-,30-,31+/m1/s1.

What are the key properties of 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide?

2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide has a molecular weight of 554.69 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6R,11R)-11-benzyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 6608470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).