[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane

C45H76N6O17 — CID 143798999

IUPAC[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
SMILESCC.CC.CC.Cc1c(NC(=O)OCC(O)COC(=O)Nc2c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c2C)c(C)c(C(=O)NCC(O)CO)c(C)c1C(=O)NCC(O)CO
InChIInChI=1S/C39H58N6O17.3C2H6/c1-17-28(34(55)40-7-23(50)11-46)19(3)32(20(4)29(17)35(56)41-8-24(51)12-47)44-38(59)61-15-27(54)16-62-39(60)45-33-21(5)30(36(57)42-9-25(52)13-48)18(2)31(22(33)6)37(58)43-10-26(53)14-49;3*1-2/h23-27,46-54H,7-16H2,1-6H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,59)(H,45,60);3*1-2H3
InChIKeyMBXHOSUGHNBVHQ-UHFFFAOYSA-N
MW973.13 g/mol
LogP0.11
Rot. Bonds22

About [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane

[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane (PubChem CID 143798999) has the molecular formula C45H76N6O17 and a molecular weight of 973.13 g/mol. Its IUPAC name is [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane.

Molecular Properties

Compound Name[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
PubChem CID143798999
Molecular FormulaC45H76N6O17
Molecular Weight973.13 g/mol
Exact Mass972.53
IUPAC Name[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
SMILESCC.CC.CC.Cc1c(NC(=O)OCC(O)COC(=O)Nc2c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c2C)c(C)c(C(=O)NCC(O)CO)c(C)c1C(=O)NCC(O)CO
InChIInChI=1S/C39H58N6O17.3C2H6/c1-17-28(34(55)40-7-23(50)11-46)19(3)32(20(4)29(17)35(56)41-8-24(51)12-47)44-38(59)61-15-27(54)16-62-39(60)45-33-21(5)30(36(57)42-9-25(52)13-48)18(2)31(22(33)6)37(58)43-10-26(53)14-49;3*1-2/h23-27,46-54H,7-16H2,1-6H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,59)(H,45,60);3*1-2H3
InChIKeyMBXHOSUGHNBVHQ-UHFFFAOYSA-N
XLogP0.11
TPSA375.13 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.13
LogP ≤ 50.11
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Analyze [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane with MolForge

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Related Compounds

3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]propyl N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane
CID 143798993
N-(2,3-dihydroxypropyl)-2,3,4,5,6-pentamethylbenzamide
CID 66176629
N-(2,3-dihydroxypropyl)formamide;N-(2,3-dihydroxypropyl)-3-[(2-hydroxyacetyl)amino]-2,4,5,6-tetramethylbenzamide;ethane
CID 153399212
1-N,3-N-bis(2,3-dihydroxypropyl)-4-ethyl-2,5,6-trimethylbenzene-1,3-dicarboxamide
CID 135179145
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide
CID 145463768
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,5,6-tetramethylanilino]-2-hydroxypropyl]-formylamino]-2,4,6-trimethylbenzene-1,3-dicarboxamide;N-(2,3-dihydroxypropyl)formamide;ethane
CID 143743886
1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(methylamino)benzene-1,3-dicarboxamide
CID 88523653
3-acetyl-5-[acetyl(2,3-dihydroxypropyl)amino]-N-(2,3-dihydroxypropyl)-2,4,6-trimethylbenzamide
CID 166894289
1-N,3-N-bis(2,3-dihydroxypropyl)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
[2-acetyloxy-3-[3-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-3-oxopropyl] acetate
CID 86748189
5-[[3-[3-carbamoyl-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-3-oxopropanoyl]amino]-3-N-(2-hydroxybutyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 59566291
3-N-(2,3-dihydroxypropyl)-1-N-[2-[[3-(2,3-dihydroxypropylcarbamoyl)-5-[(2-hydroxyacetyl)amino]-2,4,6-triiodobenzoyl]-(2-hydroxyethyl)amino]ethyl]-5-[(2-hydroxyacetyl)amino]-1-N-(2-hydroxyethyl)-2,4-diiodo-6-methylbenzene-1,3-dicarboxamide
CID 89193745

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane?
The IUPAC name of [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane (CID 143798999) is [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane.
What is the SMILES notation for [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane?
The canonical SMILES for [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane is CC.CC.CC.Cc1c(NC(=O)OCC(O)COC(=O)Nc2c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NCC(O)CO)c2C)c(C)c(C(=O)NCC(O)CO)c(C)c1C(=O)NCC(O)CO.
What is the InChIKey of [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane?
The InChIKey is MBXHOSUGHNBVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O17.3C2H6/c1-17-28(34(55)40-7-23(50)11-46)19(3)32(20(4)29(17)35(56)41-8-24(51)12-47)44-38(59)61-15-27(54)16-62-39(60)45-33-21(5)30(36(57)42-9-25(52)13-48)18(2)31(22(33)6)37(58)43-10-26(53)14-49;3*1-2/h23-27,46-54H,7-16H2,1-6H3,(H,40,55)(H,41,56)(H,42,57)(H,43,58)(H,44,59)(H,45,60);3*1-2H3.
What are the key properties of [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane?
[3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane has a molecular weight of 973.13 g/mol, XLogP of 0.11, 22 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamoyloxy]-2-hydroxypropyl] N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane is sourced from PubChem (CID 143798999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).