6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide

C28H35N3O6 — CID 4141247

About 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide

6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide (PubChem CID 4141247) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide
• PubChem CID: 4141247
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide
• SMILES: CC(CO)NC(=O)CC1CC=CCCCCC(=O)OCC(C(=O)Nc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C28H35N3O6/c1-19(17-32)29-25(33)16-22-11-5-3-2-4-6-12-26(34)37-18-24(31-27(22)35)28(36)30-23-14-13-20-9-7-8-10-21(20)15-23/h3,5,7-10,13-15,19,22,24,32H,2,4,6,11-12,16-18H2,1H3,(H,29,33)(H,30,36)(H,31,35)
• InChIKey: HNDSCWBXUKWQOT-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide?

The IUPAC name of 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide (CID 4141247) is 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide.

What is the SMILES notation for 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide?

The canonical SMILES for 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide is CC(CO)NC(=O)CC1CC=CCCCCC(=O)OCC(C(=O)Nc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide?

The InChIKey is HNDSCWBXUKWQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-19(17-32)29-25(33)16-22-11-5-3-2-4-6-12-26(34)37-18-24(31-27(22)35)28(36)30-23-14-13-20-9-7-8-10-21(20)15-23/h3,5,7-10,13-15,19,22,24,32H,2,4,6,11-12,16-18H2,1H3,(H,29,33)(H,30,36)(H,31,35).

What are the key properties of 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide?

6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-N-naphthalen-2-yl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxamide is sourced from PubChem (CID 4141247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).