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

C45H76N6O16 — CID 143798993

IUPAC3-[[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
SMILESCC.CC.CC.Cc1c(NC(=O)OCCCOC(=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/C39H58N6O16.3C2H6/c1-18-28(34(54)40-10-24(50)14-46)20(3)32(21(4)29(18)35(55)41-11-25(51)15-47)44-38(58)60-8-7-9-61-39(59)45-33-22(5)30(36(56)42-12-26(52)16-48)19(2)31(23(33)6)37(57)43-13-27(53)17-49;3*1-2/h24-27,46-53H,7-17H2,1-6H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59);3*1-2H3
InChIKeyZXSZUFMKYYRZRW-UHFFFAOYSA-N
MW957.13 g/mol
LogP1.14
Rot. Bonds22

About 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

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 (PubChem CID 143798993) has the molecular formula C45H76N6O16 and a molecular weight of 957.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID143798993
Molecular FormulaC45H76N6O16
Molecular Weight957.13 g/mol
Exact Mass956.53
IUPAC Name3-[[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
SMILESCC.CC.CC.Cc1c(NC(=O)OCCCOC(=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/C39H58N6O16.3C2H6/c1-18-28(34(54)40-10-24(50)14-46)20(3)32(21(4)29(18)35(55)41-11-25(51)15-47)44-38(58)60-8-7-9-61-39(59)45-33-22(5)30(36(56)42-12-26(52)16-48)19(2)31(23(33)6)37(57)43-13-27(53)17-49;3*1-2/h24-27,46-53H,7-17H2,1-6H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59);3*1-2H3
InChIKeyZXSZUFMKYYRZRW-UHFFFAOYSA-N
XLogP1.14
TPSA354.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.13
LogP ≤ 51.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
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,N-bis(2,3-dihydroxypropyl)formamide;3-[2,3-dihydroxypropyl(methyl)amino]propane-1,2-diol;ethane;3-[(3-formyl-2,4,5,6-tetramethylphenyl)carbamoyloxy]propyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-trimethylphenyl]carbamate
CID 143799010
N-(2,3-dihydroxypropyl)-3-[(2,3-dihydroxypropylamino)methyl]-5-[(2-hydroxyacetyl)amino]-2,4,6-trimethylbenzamide
CID 145463768
3-hydroxypropyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
CID 89185880
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-[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)-5-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 139607793
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.Cc1c(NC(=O)OCCCOC(=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]propyl N-[3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-trimethylphenyl]carbamate;ethane?
The InChIKey is ZXSZUFMKYYRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O16.3C2H6/c1-18-28(34(54)40-10-24(50)14-46)20(3)32(21(4)29(18)35(55)41-11-25(51)15-47)44-38(58)60-8-7-9-61-39(59)45-33-22(5)30(36(56)42-12-26(52)16-48)19(2)31(23(33)6)37(57)43-13-27(53)17-49;3*1-2/h24-27,46-53H,7-17H2,1-6H3,(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,44,58)(H,45,59);3*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 957.13 g/mol, XLogP of 1.14, 22 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143798993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).