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

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

N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 6609377) has the molecular formula C31H40N2O5S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name	N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID	6609377
Molecular Formula	C31H40N2O5S
Molecular Weight	552.74 g/mol
Exact Mass	552.27
IUPAC Name	N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
SMILES	O=C1CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CSCc2ccccc2)CO1
InChI	InChI=1S/C31H40N2O5S/c34-19-18-33(21-25-12-6-4-7-13-25)29(35)20-27-16-10-2-1-3-11-17-30(36)38-22-28(32-31(27)37)24-39-23-26-14-8-5-9-15-26/h2,4-10,12-15,27-28,34H,1,3,11,16-24H2,(H,32,37)/t27-,28-/m1/s1
InChIKey	YLPXZFGKZBVRQD-VSGBNLITSA-N
XLogP	4.50
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide (CID 6609377) is N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is O=C1CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](CSCc2ccccc2)CO1.

What is the InChIKey of N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

The InChIKey is YLPXZFGKZBVRQD-VSGBNLITSA-N. The full InChI is InChI=1S/C31H40N2O5S/c34-19-18-33(21-25-12-6-4-7-13-25)29(35)20-27-16-10-2-1-3-11-17-30(36)38-22-28(32-31(27)37)24-39-23-26-14-8-5-9-15-26/h2,4-10,12-15,27-28,34H,1,3,11,16-24H2,(H,32,37)/t27-,28-/m1/s1.

What are the key properties of N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 552.74 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3R,6R)-3-(benzylsulfanylmethyl)-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 6609377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).