N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide

C24H35N3O5 — CID 90951618

IUPACN-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
SMILESCC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)c(C)c1)C(C)=O)C(C)=O
InChIInChI=1S/C24H35N3O5/c1-15-9-11-20(14-16(15)2)23(31)25-13-7-6-8-21(18(4)29)26-24(32)27-22(19(5)30)12-10-17(3)28/h9,11,14,21-22H,6-8,10,12-13H2,1-5H3,(H,25,31)(H2,26,27,32)
InChIKeyUVEFSDVXMAAQKD-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.79
Rot. Bonds13

About N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide

N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide (PubChem CID 90951618) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
PubChem CID90951618
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC NameN-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide
SMILESCC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)c(C)c1)C(C)=O)C(C)=O
InChIInChI=1S/C24H35N3O5/c1-15-9-11-20(14-16(15)2)23(31)25-13-7-6-8-21(18(4)29)26-24(32)27-22(19(5)30)12-10-17(3)28/h9,11,14,21-22H,6-8,10,12-13H2,1-5H3,(H,25,31)(H2,26,27,32)
InChIKeyUVEFSDVXMAAQKD-UHFFFAOYSA-N
XLogP2.79
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.79
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

(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
N-hexyl-3,4-dimethylbenzamide
CID 4523484
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
2-iodo-N-[(5S)-5-[(2-iodoacetyl)amino]-6-oxoheptyl]acetamide
CID 118136970
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]carbamoylamino]pentanedioic acid;molecular hydrogen
CID 163863832
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
1-[6-(benzylamino)hexan-2-yl]-3-(2,6-dioxoheptan-3-yl)urea;ethane
CID 123597435

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide (CID 90951618) is N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide is CC(=O)CCC(NC(=O)NC(CCCCNC(=O)c1ccc(C)c(C)c1)C(C)=O)C(C)=O.
What is the InChIKey of N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide?
The InChIKey is UVEFSDVXMAAQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-15-9-11-20(14-16(15)2)23(31)25-13-7-6-8-21(18(4)29)26-24(32)27-22(19(5)30)12-10-17(3)28/h9,11,14,21-22H,6-8,10,12-13H2,1-5H3,(H,25,31)(H2,26,27,32).
What are the key properties of N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide?
N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 2.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dioxoheptan-3-ylcarbamoylamino)-6-oxoheptyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 90951618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).