N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide

C26H40ClN5O6 — CID 166709344

IUPACN-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)NCCN1CCOCC1)C(=O)C(=O)NCc1cccc(Cl)c1OC
InChIInChI=1S/C26H40ClN5O6/c1-5-20(22(33)25(35)29-16-18-7-6-8-19(27)23(18)37-4)30-24(34)21(15-17(2)3)31-26(36)28-9-10-32-11-13-38-14-12-32/h6-8,17,20-21H,5,9-16H2,1-4H3,(H,29,35)(H,30,34)(H2,28,31,36)
InChIKeyNZZZGJDVWBZSSQ-UHFFFAOYSA-N
MW554.09 g/mol
LogP1.47
Rot. Bonds14

About N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide

N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide (PubChem CID 166709344) has the molecular formula C26H40ClN5O6 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide.

Molecular Properties

Compound NameN-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide
PubChem CID166709344
Molecular FormulaC26H40ClN5O6
Molecular Weight554.09 g/mol
Exact Mass553.27
IUPAC NameN-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide
SMILESCCC(NC(=O)C(CC(C)C)NC(=O)NCCN1CCOCC1)C(=O)C(=O)NCc1cccc(Cl)c1OC
InChIInChI=1S/C26H40ClN5O6/c1-5-20(22(33)25(35)29-16-18-7-6-8-19(27)23(18)37-4)30-24(34)21(15-17(2)3)31-26(36)28-9-10-32-11-13-38-14-12-32/h6-8,17,20-21H,5,9-16H2,1-4H3,(H,29,35)(H,30,34)(H2,28,31,36)
InChIKeyNZZZGJDVWBZSSQ-UHFFFAOYSA-N
XLogP1.47
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.09
LogP ≤ 51.47
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

2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709331
(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
(2S)-2-(benzylcarbamoylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709297
2-[(2,2-diphenylacetyl)amino]-4-methyl-N-[1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]pentanamide
CID 11512168
(2S)-2-(benzylcarbamoylamino)-N-[1-[(2-bromophenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 166709313
2-(2-chlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 17217479
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 95178028
methyl 2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoate
CID 3840531
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050
1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 110408119

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide?
The IUPAC name of N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide (CID 166709344) is N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide.
What is the SMILES notation for N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide?
The canonical SMILES for N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide is CCC(NC(=O)C(CC(C)C)NC(=O)NCCN1CCOCC1)C(=O)C(=O)NCc1cccc(Cl)c1OC.
What is the InChIKey of N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide?
The InChIKey is NZZZGJDVWBZSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN5O6/c1-5-20(22(33)25(35)29-16-18-7-6-8-19(27)23(18)37-4)30-24(34)21(15-17(2)3)31-26(36)28-9-10-32-11-13-38-14-12-32/h6-8,17,20-21H,5,9-16H2,1-4H3,(H,29,35)(H,30,34)(H2,28,31,36).
What are the key properties of N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide?
N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide has a molecular weight of 554.09 g/mol, XLogP of 1.47, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chloro-2-methoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanamide is sourced from PubChem (CID 166709344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).