2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

C38H46N2O7 — CID 6609426

About 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (PubChem CID 6609426) has the molecular formula C38H46N2O7 and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• PubChem CID: 6609426
• Molecular Formula: C38H46N2O7
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.33
• IUPAC Name: 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CC=CCCCCC(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C38H46N2O7/c41-24-33(22-29-18-20-35(21-19-29)46-26-31-14-8-5-9-15-31)39-36(42)23-32-16-10-2-1-3-11-17-37(43)47-28-34(40-38(32)44)27-45-25-30-12-6-4-7-13-30/h2,4-10,12-15,18-21,32-34,41H,1,3,11,16-17,22-28H2,(H,39,42)(H,40,44)/t32-,33+,34+/m1/s1
• InChIKey: HHXBXTUZWDWWCF-WKNISULPSA-N
• XLogP: 5.06
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
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-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The IUPAC name of 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide (CID 6609426) is 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide.

What is the SMILES notation for 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The canonical SMILES for 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is O=C(C[C@H]1CC=CCCCCC(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

The InChIKey is HHXBXTUZWDWWCF-WKNISULPSA-N. The full InChI is InChI=1S/C38H46N2O7/c41-24-33(22-29-18-20-35(21-19-29)46-26-31-14-8-5-9-15-31)39-36(42)23-32-16-10-2-1-3-11-17-37(43)47-28-34(40-38(32)44)27-45-25-30-12-6-4-7-13-30/h2,4-10,12-15,18-21,32-34,41H,1,3,11,16-17,22-28H2,(H,39,42)(H,40,44)/t32-,33+,34+/m1/s1.

What are the key properties of 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide?

2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 642.79 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R)-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 6609426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).