diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane

C30H52N4O10 — CID 74934607

About diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane

diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane (PubChem CID 74934607) has the molecular formula C30H52N4O10 and a molecular weight of 628.76 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane.

Molecular Properties

• Compound Name: diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane
• PubChem CID: 74934607
• Molecular Formula: C30H52N4O10
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.37
• IUPAC Name: diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane
• SMILES: CCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.O=C=NCCCCCCN=C=O
• InChI: InChI=1S/C22H40N2O8.C8H12N2O2/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2;11-7-9-5-3-1-2-4-6-10-8-12/h16-18,23-24H,6-15H2,1-5H3;1-6H2
• InChIKey: ZKMMDUASHHHRSC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 188.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane?

The IUPAC name of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane (CID 74934607) is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane.

What is the SMILES notation for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane?

The canonical SMILES for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane is CCOC(=O)CC(NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.O=C=NCCCCCCN=C=O.

What is the InChIKey of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane?

The InChIKey is ZKMMDUASHHHRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O8.C8H12N2O2/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2;11-7-9-5-3-1-2-4-6-10-8-12/h16-18,23-24H,6-15H2,1-5H3;1-6H2.

What are the key properties of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane?

diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane has a molecular weight of 628.76 g/mol, XLogP of 2.57, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-4-methylpentyl]amino]butanedioate;1,6-diisocyanatohexane is sourced from PubChem (CID 74934607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).