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

C44H50N2O6 — CID 6609386

IUPACN-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C44H50N2O6/c47-27-26-46(31-36-16-8-4-9-17-36)42(48)30-38-20-12-1-2-13-21-39(28-34-14-6-3-7-15-34)44(50)52-33-40(45-43(38)49)29-35-22-24-41(25-23-35)51-32-37-18-10-5-11-19-37/h1,3-12,14-19,22-25,38-40,47H,2,13,20-21,26-33H2,(H,45,49)/t38-,39-,40+/m1/s1
InChIKeyVFNIDAFTIPENBZ-VQUMTSNNSA-N
MW702.89 g/mol
LogP6.85
Rot. Bonds13

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

N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6609386) has the molecular formula C44H50N2O6 and a molecular weight of 702.89 g/mol. Its IUPAC name is N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID6609386
Molecular FormulaC44H50N2O6
Molecular Weight702.89 g/mol
Exact Mass702.37
IUPAC NameN-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C44H50N2O6/c47-27-26-46(31-36-16-8-4-9-17-36)42(48)30-38-20-12-1-2-13-21-39(28-34-14-6-3-7-15-34)44(50)52-33-40(45-43(38)49)29-35-22-24-41(25-23-35)51-32-37-18-10-5-11-19-37/h1,3-12,14-19,22-25,38-40,47H,2,13,20-21,26-33H2,(H,45,49)/t38-,39-,40+/m1/s1
InChIKeyVFNIDAFTIPENBZ-VQUMTSNNSA-N
XLogP6.85
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6609386) is N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is O=C1N[C@@H](Cc2ccc(OCc3ccccc3)cc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is VFNIDAFTIPENBZ-VQUMTSNNSA-N. The full InChI is InChI=1S/C44H50N2O6/c47-27-26-46(31-36-16-8-4-9-17-36)42(48)30-38-20-12-1-2-13-21-39(28-34-14-6-3-7-15-34)44(50)52-33-40(45-43(38)49)29-35-22-24-41(25-23-35)51-32-37-18-10-5-11-19-37/h1,3-12,14-19,22-25,38-40,47H,2,13,20-21,26-33H2,(H,45,49)/t38-,39-,40+/m1/s1.
What are the key properties of N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 702.89 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6609386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).