propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

C39H70N8O9 — CID 166810444

IUPACpropan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
SMILESCC(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c1=O
InChIInChI=1S/C39H70N8O9/c1-29(2)54-34(48)40-19-13-7-10-16-22-45-37(51)46(23-17-11-8-14-20-41-35(49)55-32(5)27-43-25-30(43)3)39(53)47(38(45)52)24-18-12-9-15-21-42-36(50)56-33(6)28-44-26-31(44)4/h29-33H,7-28H2,1-6H3,(H,40,48)(H,41,49)(H,42,50)
InChIKeyGSODFKLUODVVSI-UHFFFAOYSA-N
MW795.04 g/mol
LogP3.63
Rot. Bonds28

About propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (PubChem CID 166810444) has the molecular formula C39H70N8O9 and a molecular weight of 795.04 g/mol. Its IUPAC name is propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
PubChem CID166810444
Molecular FormulaC39H70N8O9
Molecular Weight795.04 g/mol
Exact Mass794.53
IUPAC Namepropan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
SMILESCC(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c1=O
InChIInChI=1S/C39H70N8O9/c1-29(2)54-34(48)40-19-13-7-10-16-22-45-37(51)46(23-17-11-8-14-20-41-35(49)55-32(5)27-43-25-30(43)3)39(53)47(38(45)52)24-18-12-9-15-21-42-36(50)56-33(6)28-44-26-31(44)4/h29-33H,7-28H2,1-6H3,(H,40,48)(H,41,49)(H,42,50)
InChIKeyGSODFKLUODVVSI-UHFFFAOYSA-N
XLogP3.63
TPSA187.01 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.04
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The IUPAC name of propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (CID 166810444) is propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The canonical SMILES for propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is CC(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)CN2CC2C)c1=O.
What is the InChIKey of propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The InChIKey is GSODFKLUODVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N8O9/c1-29(2)54-34(48)40-19-13-7-10-16-22-45-37(51)46(23-17-11-8-14-20-41-35(49)55-32(5)27-43-25-30(43)3)39(53)47(38(45)52)24-18-12-9-15-21-42-36(50)56-33(6)28-44-26-31(44)4/h29-33H,7-28H2,1-6H3,(H,40,48)(H,41,49)(H,42,50).
What are the key properties of propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate has a molecular weight of 795.04 g/mol, XLogP of 3.63, 28 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is sourced from PubChem (CID 166810444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).