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

C26H38N2O5 — CID 6609381

IUPACN-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC(C)[C@H]1COC(=O)CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C26H38N2O5/c1-20(2)23-19-33-25(31)14-10-5-3-4-9-13-22(26(32)27-23)17-24(30)28(15-16-29)18-21-11-7-6-8-12-21/h4,6-9,11-12,20,22-23,29H,3,5,10,13-19H2,1-2H3,(H,27,32)/t22-,23-/m1/s1
InChIKeyQCMSSFYEXXJCRB-DHIUTWEWSA-N
MW458.60 g/mol
LogP3.22
Rot. Bonds7

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

N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6609381) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID6609381
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC NameN-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC(C)[C@H]1COC(=O)CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C26H38N2O5/c1-20(2)23-19-33-25(31)14-10-5-3-4-9-13-22(26(32)27-23)17-24(30)28(15-16-29)18-21-11-7-6-8-12-21/h4,6-9,11-12,20,22-23,29H,3,5,10,13-19H2,1-2H3,(H,27,32)/t22-,23-/m1/s1
InChIKeyQCMSSFYEXXJCRB-DHIUTWEWSA-N
XLogP3.22
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[(3S,6R,13R)-13-benzyl-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609382
N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 5081476
N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6609377
N-benzyl-2-[(3S,6R)-3-(cyclohexylmethyl)-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 6608782
N-benzyl-2-[3-(cyclohexylmethyl)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 3316974
N-benzyl-2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-(2-hydroxyethyl)acetamide
CID 6609485
N-benzyl-2-(2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl)-N-(2-hydroxyethyl)acetamide
CID 3591249
N-benzyl-2-(5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
CID 3690775
2-(5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 4620605
N-benzyl-2-(7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-8-yl)-N-(2-hydroxyethyl)acetamide
CID 5141852
2-[(3S,6R)-5,13-dioxo-3-propan-2-yl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 6608729
N-benzyl-2-[13-benzyl-5,14-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 4581274

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6609381) is N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is CC(C)[C@H]1COC(=O)CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1.
What is the InChIKey of N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is QCMSSFYEXXJCRB-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-20(2)23-19-33-25(31)14-10-5-3-4-9-13-22(26(32)27-23)17-24(30)28(15-16-29)18-21-11-7-6-8-12-21/h4,6-9,11-12,20,22-23,29H,3,5,10,13-19H2,1-2H3,(H,27,32)/t22-,23-/m1/s1.
What are the key properties of N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 458.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3S,6R)-5,14-dioxo-3-propan-2-yl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6609381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).