benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C25H35N3O7 — CID 4589359

About benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 4589359) has the molecular formula C25H35N3O7 and a molecular weight of 489.57 g/mol. Its IUPAC name is benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 4589359
• Molecular Formula: C25H35N3O7
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.25
• IUPAC Name: benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: CC(CO)NC(=O)CC1CC=CCC(NC(=O)OCc2ccccc2)C(=O)OCC(C)(C)NC1=O
• InChI: InChI=1S/C25H35N3O7/c1-17(14-29)26-21(30)13-19-11-7-8-12-20(23(32)35-16-25(2,3)28-22(19)31)27-24(33)34-15-18-9-5-4-6-10-18/h4-10,17,19-20,29H,11-16H2,1-3H3,(H,26,30)(H,27,33)(H,28,31)
• InChIKey: BGHRPETUIJPUDD-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
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 benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 4589359) is benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is CC(CO)NC(=O)CC1CC=CCC(NC(=O)OCc2ccccc2)C(=O)OCC(C)(C)NC1=O.

What is the InChIKey of benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is BGHRPETUIJPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O7/c1-17(14-29)26-21(30)13-19-11-7-8-12-20(23(32)35-16-25(2,3)28-22(19)31)27-24(33)34-15-18-9-5-4-6-10-18/h4-10,17,19-20,29H,11-16H2,1-3H3,(H,26,30)(H,27,33)(H,28,31).

What are the key properties of benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]-3,3-dimethyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 4589359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).