2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-(phenylmethoxymethyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]acetamide

C45H52N2O7 — CID 6609427

About 2-[(3S,6R,13R)-13-benzyl-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,13R)-13-benzyl-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 6609427) has the molecular formula C45H52N2O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is 2-[(3S,6R,13R)-13-benzyl-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,13R)-13-benzyl-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: 6609427
• Molecular Formula: C45H52N2O7
• Molecular Weight: 732.92 g/mol
• Exact Mass: 732.38
• IUPAC Name: 2-[(3S,6R,13R)-13-benzyl-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=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C45H52N2O7/c48-29-40(27-35-22-24-42(25-23-35)53-31-37-18-10-5-11-19-37)46-43(49)28-38-20-12-1-2-13-21-39(26-34-14-6-3-7-15-34)45(51)54-33-41(47-44(38)50)32-52-30-36-16-8-4-9-17-36/h1,3-12,14-19,22-25,38-41,48H,2,13,20-21,26-33H2,(H,46,49)(H,47,50)/t38-,39-,40+,41+/m1/s1
• InChIKey: YDUHQXZMPHHCNX-BHTPUMDESA-N
• XLogP: 6.53
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.92
LogP ≤ 5	6.53
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,13R)-13-benzyl-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,13R)-13-benzyl-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 6609427) is 2-[(3S,6R,13R)-13-benzyl-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,13R)-13-benzyl-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,13R)-13-benzyl-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=CCCC[C@H](Cc2ccccc2)C(=O)OC[C@H](COCc2ccccc2)NC1=O)N[C@H](CO)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-[(3S,6R,13R)-13-benzyl-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 YDUHQXZMPHHCNX-BHTPUMDESA-N. The full InChI is InChI=1S/C45H52N2O7/c48-29-40(27-35-22-24-42(25-23-35)53-31-37-18-10-5-11-19-37)46-43(49)28-38-20-12-1-2-13-21-39(26-34-14-6-3-7-15-34)45(51)54-33-41(47-44(38)50)32-52-30-36-16-8-4-9-17-36/h1,3-12,14-19,22-25,38-41,48H,2,13,20-21,26-33H2,(H,46,49)(H,47,50)/t38-,39-,40+,41+/m1/s1.

What are the key properties of 2-[(3S,6R,13R)-13-benzyl-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,13R)-13-benzyl-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 732.92 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,13R)-13-benzyl-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 6609427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).