1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C48H60N6O9 — CID 57138182

IUPAC1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OC(C)n2c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c2=O)c1
InChIInChI=1S/C48H60N6O9/c1-28(2)34-19-16-22-37(25-34)46(10,11)49-40(55)61-31(7)52-43(58)53(32(8)62-41(56)50-47(12,13)38-23-17-20-35(26-38)29(3)4)45(60)54(44(52)59)33(9)63-42(57)51-48(14,15)39-24-18-21-36(27-39)30(5)6/h16-27,31-33H,1,3,5H2,2,4,6-15H3,(H,49,55)(H,50,56)(H,51,57)
InChIKeyIRCGVXPQABBTAC-UHFFFAOYSA-N
MW865.04 g/mol
LogP8.81
Rot. Bonds15

About 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 57138182) has the molecular formula C48H60N6O9 and a molecular weight of 865.04 g/mol. Its IUPAC name is 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID57138182
Molecular FormulaC48H60N6O9
Molecular Weight865.04 g/mol
Exact Mass864.44
IUPAC Name1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OC(C)n2c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c2=O)c1
InChIInChI=1S/C48H60N6O9/c1-28(2)34-19-16-22-37(25-34)46(10,11)49-40(55)61-31(7)52-43(58)53(32(8)62-41(56)50-47(12,13)38-23-17-20-35(26-38)29(3)4)45(60)54(44(52)59)33(9)63-42(57)51-48(14,15)39-24-18-21-36(27-39)30(5)6/h16-27,31-33H,1,3,5H2,2,4,6-15H3,(H,49,55)(H,50,56)(H,51,57)
InChIKeyIRCGVXPQABBTAC-UHFFFAOYSA-N
XLogP8.81
TPSA180.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.04
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 57138182) is 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OC(C)n2c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c(=O)n(C(C)OC(=O)NC(C)(C)c3cccc(C(=C)C)c3)c2=O)c1.
What is the InChIKey of 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is IRCGVXPQABBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N6O9/c1-28(2)34-19-16-22-37(25-34)46(10,11)49-40(55)61-31(7)52-43(58)53(32(8)62-41(56)50-47(12,13)38-23-17-20-35(26-38)29(3)4)45(60)54(44(52)59)33(9)63-42(57)51-48(14,15)39-24-18-21-36(27-39)30(5)6/h16-27,31-33H,1,3,5H2,2,4,6-15H3,(H,49,55)(H,50,56)(H,51,57).
What are the key properties of 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 865.04 g/mol, XLogP of 8.81, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trioxo-3,5-bis[1-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]ethyl]-1,3,5-triazinan-1-yl]ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 57138182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).