N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide

C26H35N5O6 — CID 166709308

IUPACN-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)Nc1cccnc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C26H35N5O6/c1-6-21(23(32)25(34)28-14-17-11-19(36-4)13-20(12-17)37-5)30-24(33)22(10-16(2)3)31-26(35)29-18-8-7-9-27-15-18/h7-9,11-13,15-16,21-22H,6,10,14H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35)
InChIKeyHYVDQLOZPZXZDS-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.42
Rot. Bonds13

About N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide

N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide (PubChem CID 166709308) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
PubChem CID166709308
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC NameN-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)Nc1cccnc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C26H35N5O6/c1-6-21(23(32)25(34)28-14-17-11-19(36-4)13-20(12-17)37-5)30-24(33)22(10-16(2)3)31-26(35)29-18-8-7-9-27-15-18/h7-9,11-13,15-16,21-22H,6,10,14H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35)
InChIKeyHYVDQLOZPZXZDS-UHFFFAOYSA-N
XLogP2.42
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751
(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709330
2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709331
(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831725
2-[(4-cyano-2-methoxyphenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709332
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methylpentanamide
CID 156831672
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[(4-methanimidoyl-2-methoxyphenyl)methylcarbamoylamino]-4-methylpentanamide
CID 166719658
4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 61187819
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
CID 166709325
(2S)-2-(benzylcarbamoylamino)-N-[1,2-dioxo-1-[(4-phenylphenyl)methylamino]pentan-3-yl]-4-methylpentanamide
CID 167427951
benzyl N-[(2S)-1-[[(3S)-1,2-dioxo-1-(pyridin-4-ylmethylamino)pentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10479751
(2S)-N-hydroxy-2-[(3-methoxyphenyl)carbamoylamino]-4-methylpentanamide
CID 71584556

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide?
The IUPAC name of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide (CID 166709308) is N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide.
What is the SMILES notation for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide?
The canonical SMILES for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide is CCC(NC(=O)C(CC(C)C)NC(=O)Nc1cccnc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide?
The InChIKey is HYVDQLOZPZXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-6-21(23(32)25(34)28-14-17-11-19(36-4)13-20(12-17)37-5)30-24(33)22(10-16(2)3)31-26(35)29-18-8-7-9-27-15-18/h7-9,11-13,15-16,21-22H,6,10,14H2,1-5H3,(H,28,34)(H,30,33)(H2,29,31,35).
What are the key properties of N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide?
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide has a molecular weight of 513.60 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(pyridin-3-ylcarbamoylamino)pentanamide is sourced from PubChem (CID 166709308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).