N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate

C45H71IN12O14 — CID 159265025

About N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate

N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 159265025) has the molecular formula C45H71IN12O14 and a molecular weight of 1132.04 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 159265025
• Molecular Formula: C45H71IN12O14
• Molecular Weight: 1132.04 g/mol
• Exact Mass: 1131.43
• IUPAC Name: N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CC(=O)N(CCNC(=O)C2CC(=O)N(CCN3CC(C(=O)NCCN4CC(C(=O)OC)CC4=O)CC3=O)C2)C1.NCCNC(=O)C1CC(=O)N(CCN2CC(C(=O)NCCN)CC2=O)C1.[2H]CI
• InChI: InChI=1S/C28H40N6O10.C16H28N6O4.CH3I/c1-43-27(41)19-11-23(37)31(15-19)5-3-29-25(39)17-9-21(35)33(13-17)7-8-34-14-18(10-22(34)36)26(40)30-4-6-32-16-20(12-24(32)38)28(42)44-2;17-1-3-19-15(25)11-7-13(23)21(9-11)5-6-22-10-12(8-14(22)24)16(26)20-4-2-18;1-2/h17-20H,3-16H2,1-2H3,(H,29,39)(H,30,40);11-12H,1-10,17-18H2,(H,19,25)(H,20,26);1H3/i;;1D
• InChIKey: KWZKSWHFZVXPMZ-PRQZKWGPSA-N
• XLogP: -5.16
• TPSA: 342.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.04
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate (CID 159265025) is N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCNC(=O)C2CC(=O)N(CCN3CC(C(=O)NCCN4CC(C(=O)OC)CC4=O)CC3=O)C2)C1.NCCNC(=O)C1CC(=O)N(CCN2CC(C(=O)NCCN)CC2=O)C1.[2H]CI.

What is the InChIKey of N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is KWZKSWHFZVXPMZ-PRQZKWGPSA-N. The full InChI is InChI=1S/C28H40N6O10.C16H28N6O4.CH3I/c1-43-27(41)19-11-23(37)31(15-19)5-3-29-25(39)17-9-21(35)33(13-17)7-8-34-14-18(10-22(34)36)26(40)30-4-6-32-16-20(12-24(32)38)28(42)44-2;17-1-3-19-15(25)11-7-13(23)21(9-11)5-6-22-10-12(8-14(22)24)16(26)20-4-2-18;1-2/h17-20H,3-16H2,1-2H3,(H,29,39)(H,30,40);11-12H,1-10,17-18H2,(H,19,25)(H,20,26);1H3/i;;1D.

What are the key properties of N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate?

N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1132.04 g/mol, XLogP of -5.16, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-1-[2-[4-(2-aminoethylcarbamoyl)-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide;deuterio(iodo)methane;methyl 1-[2-[[1-[2-[4-[2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)ethylcarbamoyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 159265025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).