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

C39H46N2O6 — CID 6607920

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

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (PubChem CID 6607920) has the molecular formula C39H46N2O6 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• PubChem CID: 6607920
• Molecular Formula: C39H46N2O6
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.34
• IUPAC Name: 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
• SMILES: O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)NC1(CO)CCCC1
• InChI: InChI=1S/C39H46N2O6/c42-28-39(21-9-10-22-39)41-36(43)25-32-15-7-8-16-33(23-29-11-3-1-4-12-29)38(45)47-27-34(40-37(32)44)24-30-17-19-35(20-18-30)46-26-31-13-5-2-6-14-31/h1-8,11-14,17-20,32-34,42H,9-10,15-16,21-28H2,(H,40,44)(H,41,43)/t32-,33+,34+/m1/s1
• InChIKey: DQGLIAYTORKEHP-WKNISULPSA-N
• XLogP: 5.47
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide?

The IUPAC name of 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide (CID 6607920) is 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide.

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

The canonical SMILES for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is O=C(C[C@H]1CC=CC[C@@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O)NC1(CO)CCCC1.

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

The InChIKey is DQGLIAYTORKEHP-WKNISULPSA-N. The full InChI is InChI=1S/C39H46N2O6/c42-28-39(21-9-10-22-39)41-36(43)25-32-15-7-8-16-33(23-29-11-3-1-4-12-29)38(45)47-27-34(40-37(32)44)24-30-17-19-35(20-18-30)46-26-31-13-5-2-6-14-31/h1-8,11-14,17-20,32-34,42H,9-10,15-16,21-28H2,(H,40,44)(H,41,43)/t32-,33+,34+/m1/s1.

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

2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide has a molecular weight of 638.81 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,11S)-11-benzyl-5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide is sourced from PubChem (CID 6607920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).