5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H30N4O6 — CID 5020088

IUPAC5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccccc3OC)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
InChIInChI=1S/C22H30N4O6/c1-3-4-12-26-18(27)15-16(19(26)28)22(20(29)30,10-7-11-24-21(23)31)25-17(15)13-8-5-6-9-14(13)32-2/h5-6,8-9,15-17,25H,3-4,7,10-12H2,1-2H3,(H,29,30)(H3,23,24,31)
InChIKeyUHIXIBWVBSMVQS-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.01
Rot. Bonds10

About 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5020088) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5020088
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCCCN1C(=O)C2C(c3ccccc3OC)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
InChIInChI=1S/C22H30N4O6/c1-3-4-12-26-18(27)15-16(19(26)28)22(20(29)30,10-7-11-24-21(23)31)25-17(15)13-8-5-6-9-14(13)32-2/h5-6,8-9,15-17,25H,3-4,7,10-12H2,1-2H3,(H,29,30)(H3,23,24,31)
InChIKeyUHIXIBWVBSMVQS-UHFFFAOYSA-N
XLogP1.01
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695315
5-butyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3689928
5-benzyl-3-[3-(carbamoylamino)propyl]-1-(3,5-dimethoxy-2-methoxycarbonylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3704018
5-benzyl-3-[3-(carbamoylamino)propyl]-1-naphthalen-1-yl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3689927
3-benzyl-5-butyl-1-(3-methoxy-2-phenylmethoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3465879
5-(4-acetylphenyl)-3-[3-(carbamoylamino)propyl]-1-(4-methoxynaphthalen-1-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695313
methyl 3,5-diethyl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217437
methyl (1R,3R,3aR,6aS)-1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400546
(1R,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894061
(1S,3R,3aR,6aS)-5-butyl-1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 11894065
3,5-dibutyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3866670
5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3690042

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5020088) is 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCCCN1C(=O)C2C(c3ccccc3OC)NC(CCCNC(N)=O)(C(=O)O)C2C1=O.
What is the InChIKey of 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UHIXIBWVBSMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-3-4-12-26-18(27)15-16(19(26)28)22(20(29)30,10-7-11-24-21(23)31)25-17(15)13-8-5-6-9-14(13)32-2/h5-6,8-9,15-17,25H,3-4,7,10-12H2,1-2H3,(H,29,30)(H3,23,24,31).
What are the key properties of 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 1.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[3-(carbamoylamino)propyl]-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5020088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).