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

C25H36N2O5 — CID 6607685

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

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (PubChem CID 6607685) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 6607685
• Molecular Formula: C25H36N2O5
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.26
• IUPAC Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
• SMILES: CC(C)[C@H]1COC(=O)[C@H](Cc2ccccc2)CC=CC[C@H](CC(=O)N[C@H](C)CO)C(=O)N1
• InChI: InChI=1S/C25H36N2O5/c1-17(2)22-16-32-25(31)21(13-19-9-5-4-6-10-19)12-8-7-11-20(24(30)27-22)14-23(29)26-18(3)15-28/h4-10,17-18,20-22,28H,11-16H2,1-3H3,(H,26,29)(H,27,30)/t18-,20-,21+,22-/m1/s1
• InChIKey: YFWOQXQWIRQJHP-PSWRPDDJSA-N
• XLogP: 2.38
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide (CID 6607685) is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide.

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

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

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

The InChIKey is YFWOQXQWIRQJHP-PSWRPDDJSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-17(2)22-16-32-25(31)21(13-19-9-5-4-6-10-19)12-8-7-11-20(24(30)27-22)14-23(29)26-18(3)15-28/h4-10,17-18,20-22,28H,11-16H2,1-3H3,(H,26,29)(H,27,30)/t18-,20-,21+,22-/m1/s1.

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

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-propan-2-yl-1-oxa-4-azacyclododec-8-en-6-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 6607685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).