2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

About 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide

2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6607692) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name	2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
PubChem CID	6607692
Molecular Formula	C29H36N2O6
Molecular Weight	508.62 g/mol
Exact Mass	508.26
IUPAC Name	2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
SMILES	C[C@H](CO)NC(=O)C[C@H]1CC=CCCC(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChI	InChI=1S/C29H36N2O6/c1-21(18-32)30-27(33)17-24-10-6-3-7-11-28(34)37-20-25(31-29(24)35)16-22-12-14-26(15-13-22)36-19-23-8-4-2-5-9-23/h2-6,8-9,12-15,21,24-25,32H,7,10-11,16-20H2,1H3,(H,30,33)(H,31,35)/t21-,24-,25+/m1/s1
InChIKey	JDKCRKXNFJAGHK-SDUSCBPUSA-N
XLogP	3.08
TPSA	113.96 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.08
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-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 6607692) is 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

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

The canonical SMILES for 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is C[C@H](CO)NC(=O)C[C@H]1CC=CCCC(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O.

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

The InChIKey is JDKCRKXNFJAGHK-SDUSCBPUSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-21(18-32)30-27(33)17-24-10-6-3-7-11-28(34)37-20-25(31-29(24)35)16-22-12-14-26(15-13-22)36-19-23-8-4-2-5-9-23/h2-6,8-9,12-15,21,24-25,32H,7,10-11,16-20H2,1H3,(H,30,33)(H,31,35)/t21-,24-,25+/m1/s1.

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

2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R)-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6607692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).