methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C25H41N5O6 — CID 75236505

About methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 75236505) has the molecular formula C25H41N5O6 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 75236505
• Molecular Formula: C25H41N5O6
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.31
• IUPAC Name: methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)NC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C)C(C)C
• InChI: InChI=1S/C25H41N5O6/c1-14(2)17-11-12-19(31)26-13-9-8-10-18(22(32)27-17)28-23(33)20(15(3)4)29-25(35)30-21(16(5)6)24(34)36-7/h8,10-12,14-18,20-21H,9,13H2,1-7H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,35)
• InChIKey: PDYWRBJNYRESEK-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 154.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	5
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 methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 75236505) is methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)NC(C(=O)NC1C=CCCNC(=O)C=CC(C(C)C)NC1=O)C(C)C)C(C)C.

What is the InChIKey of methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is PDYWRBJNYRESEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O6/c1-14(2)17-11-12-19(31)26-13-9-8-10-18(22(32)27-17)28-23(33)20(15(3)4)29-25(35)30-21(16(5)6)24(34)36-7/h8,10-12,14-18,20-21H,9,13H2,1-7H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,35).

What are the key properties of methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 507.63 g/mol, XLogP of 0.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 75236505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).