dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate

C32H55N3O12 — CID 25243185

About dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate

dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate (PubChem CID 25243185) has the molecular formula C32H55N3O12 and a molecular weight of 673.80 g/mol. Its IUPAC name is dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate
• PubChem CID: 25243185
• Molecular Formula: C32H55N3O12
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.38
• IUPAC Name: dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate
• SMILES: COC(=O)CCC(C(=O)OC)N1CCN(C(CCC(=O)OC)C(=O)OC)CC(C)(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C32H55N3O12/c1-30(2,3)46-26(38)18-35(19-27(39)47-31(4,5)6)32(7)20-33(22(28(40)44-10)12-14-24(36)42-8)16-17-34(21-32)23(29(41)45-11)13-15-25(37)43-9/h22-23H,12-21H2,1-11H3
• InChIKey: VOJCIFSRDOPVPI-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 167.52 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate?

The IUPAC name of dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate (CID 25243185) is dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate.

What is the SMILES notation for dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate?

The canonical SMILES for dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate is COC(=O)CCC(C(=O)OC)N1CCN(C(CCC(=O)OC)C(=O)OC)CC(C)(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C1.

What is the InChIKey of dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate?

The InChIKey is VOJCIFSRDOPVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O12/c1-30(2,3)46-26(38)18-35(19-27(39)47-31(4,5)6)32(7)20-33(22(28(40)44-10)12-14-24(36)42-8)16-17-34(21-32)23(29(41)45-11)13-15-25(37)43-9/h22-23H,12-21H2,1-11H3.

What are the key properties of dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate?

dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate has a molecular weight of 673.80 g/mol, XLogP of 1.34, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-(1,5-dimethoxy-1,5-dioxopentan-2-yl)-6-methyl-1,4-diazepan-1-yl]pentanedioate is sourced from PubChem (CID 25243185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).