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

C30H39N3O6 — CID 143884052

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

2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 143884052) has the molecular formula C30H39N3O6 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• PubChem CID: 143884052
• Molecular Formula: C30H39N3O6
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.28
• IUPAC Name: 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• SMILES: CC1(C)COC(=O)[C@H](N)C/C=C\C[C@H](CC(=O)NC(CO)Cc2ccc(OCc3ccccc3)cc2)C(=O)N1
• InChI: InChI=1S/C30H39N3O6/c1-30(2)20-39-29(37)26(31)11-7-6-10-23(28(36)33-30)17-27(35)32-24(18-34)16-21-12-14-25(15-13-21)38-19-22-8-4-3-5-9-22/h3-9,12-15,23-24,26,34H,10-11,16-20,31H2,1-2H3,(H,32,35)(H,33,36)/b7-6-/t23-,24?,26-/m1/s1
• InChIKey: IPKGSJHYAMPQST-QWXRNPCPSA-N
• XLogP: 2.41
• TPSA: 139.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 143884052) is 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

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

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

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

The InChIKey is IPKGSJHYAMPQST-QWXRNPCPSA-N. The full InChI is InChI=1S/C30H39N3O6/c1-30(2)20-39-29(37)26(31)11-7-6-10-23(28(36)33-30)17-27(35)32-24(18-34)16-21-12-14-25(15-13-21)38-19-22-8-4-3-5-9-22/h3-9,12-15,23-24,26,34H,10-11,16-20,31H2,1-2H3,(H,32,35)(H,33,36)/b7-6-/t23-,24?,26-/m1/s1.

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

2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 537.66 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,8Z,11R)-11-amino-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 143884052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).