N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C24H31N3O9 — CID 3543299

IUPACN-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(=O)c1ccc(NC(=O)CNC(=O)CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C24H31N3O9/c1-12(28)13-6-8-14(9-7-13)27-16(30)11-25-15(29)10-26-21(31)19-17-18(34-23(2,3)33-17)20-22(32-19)36-24(4,5)35-20/h6-9,17-20,22H,10-11H2,1-5H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyCZZXDIHZMJQBGQ-UHFFFAOYSA-N
MW505.52 g/mol
LogP0.46
Rot. Bonds7

About N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 3543299) has the molecular formula C24H31N3O9 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID3543299
Molecular FormulaC24H31N3O9
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC NameN-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC(=O)c1ccc(NC(=O)CNC(=O)CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1
InChIInChI=1S/C24H31N3O9/c1-12(28)13-6-8-14(9-7-13)27-16(30)11-25-15(29)10-26-21(31)19-17-18(34-23(2,3)33-17)20-22(32-19)36-24(4,5)35-20/h6-9,17-20,22H,10-11H2,1-5H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyCZZXDIHZMJQBGQ-UHFFFAOYSA-N
XLogP0.46
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,9R)-N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 46499167
4,4,11,11-tetramethyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 22696387
(1S,2S,6R,8R,9S)-N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163072943
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40870666
N-hydroxy-4-[[2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetyl]amino]benzeneamine oxide
CID 163173150
2-[[2-[[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]acetic acid
CID 51420869
4,4,11,11-tetramethyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3839876
N-hydroxy-3-[[2-[[(1S,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]acetyl]amino]benzeneamine oxide
CID 163166028
4,4,11,11-tetramethyl-N-[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3835575
(1S,2R,6S,8R,9S)-N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11888664
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]acetic acid
CID 3146275
(1S,2R,6S,8S,9R)-N-(2-amino-2-oxoethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124776090

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 3543299) is N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC(=O)c1ccc(NC(=O)CNC(=O)CNC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1.
What is the InChIKey of N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is CZZXDIHZMJQBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O9/c1-12(28)13-6-8-14(9-7-13)27-16(30)11-25-15(29)10-26-21(31)19-17-18(34-23(2,3)33-17)20-22(32-19)36-24(4,5)35-20/h6-9,17-20,22H,10-11H2,1-5H3,(H,25,29)(H,26,31)(H,27,30).
What are the key properties of N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 505.52 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-acetylanilino)-2-oxoethyl]amino]-2-oxoethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 3543299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).