N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide

C27H33N3O5 — CID 69318533

IUPACN-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C27H33N3O5/c1-3-23(32)15-8-5-9-16-24(27(35)29-22-14-10-13-21(17-22)19(2)31)30-25(33)18-28-26(34)20-11-6-4-7-12-20/h4,6-7,10-14,17,24H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/t24-/m0/s1
InChIKeyZEMQXWZVGJGYCD-DEOSSOPVSA-N
MW479.58 g/mol
LogP3.67
Rot. Bonds14

About N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide

N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 69318533) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID69318533
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC NameN-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C27H33N3O5/c1-3-23(32)15-8-5-9-16-24(27(35)29-22-14-10-13-21(17-22)19(2)31)30-25(33)18-28-26(34)20-11-6-4-7-12-20/h4,6-7,10-14,17,24H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/t24-/m0/s1
InChIKeyZEMQXWZVGJGYCD-DEOSSOPVSA-N
XLogP3.67
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-(4-methylpentanoylamino)-8-oxodecanamide
CID 69320613
N-[2-[[1,8-dioxo-1-[2-(4-propan-2-ylpiperazin-1-yl)ethylamino]decan-2-yl]amino]-2-oxoethyl]benzamide
CID 69328169
(2S)-2-(4-methylpentanoylamino)-N-naphthalen-2-yl-8-oxodecanamide
CID 69322278
N-[2-oxo-2-[[8-oxo-1-(pyridin-3-ylamino)decan-2-yl]amino]ethyl]benzamide
CID 151676294
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N-[2-(3-acetylanilino)-2-oxoethyl]-4-methylbenzamide
CID 34830762
(2S)-2-(4-methylpentanoylamino)-8-oxo-N-pyridin-3-yldecanamide
CID 69323988
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
2-benzamido-N'-nitroso-N-phenyloctanediamide
CID 163993312
N-[(2S)-1,8-dioxo-1-(3-phenylanilino)nonan-2-yl]thiophene-3-carboxamide
CID 69318429
N-(3-acetylphenyl)propanamide
CID 903063
[2-(3-acetylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625469

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide (CID 69318533) is N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide is CCC(=O)CCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is ZEMQXWZVGJGYCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-3-23(32)15-8-5-9-16-24(27(35)29-22-14-10-13-21(17-22)19(2)31)30-25(33)18-28-26(34)20-11-6-4-7-12-20/h4,6-7,10-14,17,24H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/t24-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide?
N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(3-acetylanilino)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 69318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).