2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate

C72H118N6O18 — CID 158776987

IUPAC2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
SMILESCC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C.CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C48H77N3O12.C24H41N3O6/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6;1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h32-40H,7-31H2,1-6H3;18-20H,5-17H2,1-4H3
InChIKeyIQOYOJLQXNFHCZ-UHFFFAOYSA-N
MW1355.76 g/mol
LogP6.29
Rot. Bonds49

About 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate

2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate (PubChem CID 158776987) has the molecular formula C72H118N6O18 and a molecular weight of 1355.76 g/mol. Its IUPAC name is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate.

Molecular Properties

Compound Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
PubChem CID158776987
Molecular FormulaC72H118N6O18
Molecular Weight1355.76 g/mol
Exact Mass1354.85
IUPAC Name2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate
SMILESCC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C.CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C
InChIInChI=1S/C48H77N3O12.C24H41N3O6/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6;1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h32-40H,7-31H2,1-6H3;18-20H,5-17H2,1-4H3
InChIKeyIQOYOJLQXNFHCZ-UHFFFAOYSA-N
XLogP6.29
TPSA254.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.76
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The IUPAC name of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate (CID 158776987) is 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate.
What is the SMILES notation for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The canonical SMILES for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate is CC1CC1CCC(=O)OCC(COCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)CC(=O)CCN1CC1C)(COC(=O)CCC1CC1C)OC(=O)CCC1CC1C.CCC(COC(=O)CCN1CC1C)(COC(=O)CCN1CC1C)COC(=O)CCN1CC1C.
What is the InChIKey of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
The InChIKey is IQOYOJLQXNFHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77N3O12.C24H41N3O6/c1-32-19-38(32)7-10-42(53)61-30-48(63-46(57)12-9-40-21-34(40)3,31-62-43(54)11-8-39-20-33(39)2)29-58-26-47(22-41(52)13-16-49-23-35(49)4,27-59-44(55)14-17-50-24-36(50)5)28-60-45(56)15-18-51-25-37(51)6;1-5-24(15-31-21(28)6-9-25-12-18(25)2,16-32-22(29)7-10-26-13-19(26)3)17-33-23(30)8-11-27-14-20(27)4/h32-40H,7-31H2,1-6H3;18-20H,5-17H2,1-4H3.
What are the key properties of 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate?
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate has a molecular weight of 1355.76 g/mol, XLogP of 6.29, 49 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 3-(2-methylaziridin-1-yl)propanoate;[2-[[6-(2-methylaziridin-1-yl)-2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]-4-oxohexoxy]methyl]-2,3-bis[3-(2-methylcyclopropyl)propanoyloxy]propyl] 3-(2-methylcyclopropyl)propanoate is sourced from PubChem (CID 158776987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).