[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

C107H193N13O21 — CID 158621746

IUPAC[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c1=O.CCCCOCC(CN1CC1C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(COCCCC)CN3CC3C)CC2)CC1
InChIInChI=1S/C72H129N9O15.C35H64N4O6/c1-13-16-19-28-37-70(7,8)61(82)91-52-58(49-76-46-55(76)4)94-64(85)73-40-31-22-25-34-43-79-67(88)80(44-35-26-23-32-41-74-65(86)95-59(50-77-47-56(77)5)53-92-62(83)71(9,10)38-29-20-17-14-2)69(90)81(68(79)89)45-36-27-24-33-42-75-66(87)96-60(51-78-48-57(78)6)54-93-63(84)72(11,12)39-30-21-18-15-3;1-5-7-17-42-24-32(22-38-20-26(38)3)44-34(40)36-30-13-9-28(10-14-30)19-29-11-15-31(16-12-29)37-35(41)45-33(23-39-21-27(39)4)25-43-18-8-6-2/h55-60H,13-54H2,1-12H3,(H,73,85)(H,74,86)(H,75,87);26-33H,5-25H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHYBWNHYRSBLAJR-UHFFFAOYSA-N
MW1997.79 g/mol
LogP16.59
Rot. Bonds74

About [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate

[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 158621746) has the molecular formula C107H193N13O21 and a molecular weight of 1997.79 g/mol. Its IUPAC name is [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID158621746
Molecular FormulaC107H193N13O21
Molecular Weight1997.79 g/mol
Exact Mass1996.44
IUPAC Name[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
SMILESCCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c1=O.CCCCOCC(CN1CC1C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(COCCCC)CN3CC3C)CC2)CC1
InChIInChI=1S/C72H129N9O15.C35H64N4O6/c1-13-16-19-28-37-70(7,8)61(82)91-52-58(49-76-46-55(76)4)94-64(85)73-40-31-22-25-34-43-79-67(88)80(44-35-26-23-32-41-74-65(86)95-59(50-77-47-56(77)5)53-92-62(83)71(9,10)38-29-20-17-14-2)69(90)81(68(79)89)45-36-27-24-33-42-75-66(87)96-60(51-78-48-57(78)6)54-93-63(84)72(11,12)39-30-21-18-15-3;1-5-7-17-42-24-32(22-38-20-26(38)3)44-34(40)36-30-13-9-28(10-14-30)19-29-11-15-31(16-12-29)37-35(41)45-33(23-39-21-27(39)4)25-43-18-8-6-2/h55-60H,13-54H2,1-12H3,(H,73,85)(H,74,86)(H,75,87);26-33H,5-25H2,1-4H3,(H,36,40)(H,37,41)
InChIKeyHYBWNHYRSBLAJR-UHFFFAOYSA-N
XLogP16.59
TPSA370.06 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds74
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001997.79
LogP ≤ 516.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

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 [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate (CID 158621746) is [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is CCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c1=O.CCCCOCC(CN1CC1C)OC(=O)NC1CCC(CC2CCC(NC(=O)OC(COCCCC)CN3CC3C)CC2)CC1.
What is the InChIKey of [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is HYBWNHYRSBLAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H129N9O15.C35H64N4O6/c1-13-16-19-28-37-70(7,8)61(82)91-52-58(49-76-46-55(76)4)94-64(85)73-40-31-22-25-34-43-79-67(88)80(44-35-26-23-32-41-74-65(86)95-59(50-77-47-56(77)5)53-92-62(83)71(9,10)38-29-20-17-14-2)69(90)81(68(79)89)45-36-27-24-33-42-75-66(87)96-60(51-78-48-57(78)6)54-93-63(84)72(11,12)39-30-21-18-15-3;1-5-7-17-42-24-32(22-38-20-26(38)3)44-34(40)36-30-13-9-28(10-14-30)19-29-11-15-31(16-12-29)37-35(41)45-33(23-39-21-27(39)4)25-43-18-8-6-2/h55-60H,13-54H2,1-12H3,(H,73,85)(H,74,86)(H,75,87);26-33H,5-25H2,1-4H3,(H,36,40)(H,37,41).
What are the key properties of [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate?
[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 1997.79 g/mol, XLogP of 16.59, 74 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 158621746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).