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

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

2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 6608258) has the molecular formula C37H44N2O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
PubChem CID	6608258
Molecular Formula	C37H44N2O6
Molecular Weight	612.77 g/mol
Exact Mass	612.32
IUPAC Name	2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
SMILES	CC1(C)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
InChI	InChI=1S/C37H44N2O6/c1-37(2)26-45-36(43)31(21-27-11-5-3-6-12-27)16-10-9-15-30(35(42)39-37)23-34(41)38-32(24-40)22-28-17-19-33(20-18-28)44-25-29-13-7-4-8-14-29/h3-14,17-20,30-32,40H,15-16,21-26H2,1-2H3,(H,38,41)(H,39,42)/t30-,31-,32+/m1/s1
InChIKey	MMPBQTDOCYBXNL-IWWXRALLSA-N
XLogP	4.94
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 6608258) is 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

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

The canonical SMILES for 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is CC1(C)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@H](CC(=O)N[C@H](CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1.

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

The InChIKey is MMPBQTDOCYBXNL-IWWXRALLSA-N. The full InChI is InChI=1S/C37H44N2O6/c1-37(2)26-45-36(43)31(21-27-11-5-3-6-12-27)16-10-9-15-30(35(42)39-37)23-34(41)38-32(24-40)22-28-17-19-33(20-18-28)44-25-29-13-7-4-8-14-29/h3-14,17-20,30-32,40H,15-16,21-26H2,1-2H3,(H,38,41)(H,39,42)/t30-,31-,32+/m1/s1.

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

2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 612.77 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,11R)-11-benzyl-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 6608258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).