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

C25H35N5O5 — CID 3714365

IUPAC5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(N4CCCC4)cc3)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
InChIInChI=1S/C25H35N5O5/c1-24(2,3)30-20(31)17-18(21(30)32)25(22(33)34,11-6-12-27-23(26)35)28-19(17)15-7-9-16(10-8-15)29-13-4-5-14-29/h7-10,17-19,28H,4-6,11-14H2,1-3H3,(H,33,34)(H3,26,27,35)
InChIKeyZTLDKSOWFQHYEL-UHFFFAOYSA-N
MW485.59 g/mol
LogP1.60
Rot. Bonds7

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

5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3714365) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3714365
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc(N4CCCC4)cc3)NC(CCCNC(N)=O)(C(=O)O)C2C1=O
InChIInChI=1S/C25H35N5O5/c1-24(2,3)30-20(31)17-18(21(30)32)25(22(33)34,11-6-12-27-23(26)35)28-19(17)15-7-9-16(10-8-15)29-13-4-5-14-29/h7-10,17-19,28H,4-6,11-14H2,1-3H3,(H,33,34)(H3,26,27,35)
InChIKeyZTLDKSOWFQHYEL-UHFFFAOYSA-N
XLogP1.60
TPSA145.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3714365) is 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc(N4CCCC4)cc3)NC(CCCNC(N)=O)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ZTLDKSOWFQHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-24(2,3)30-20(31)17-18(21(30)32)25(22(33)34,11-6-12-27-23(26)35)28-19(17)15-7-9-16(10-8-15)29-13-4-5-14-29/h7-10,17-19,28H,4-6,11-14H2,1-3H3,(H,33,34)(H3,26,27,35).
What are the key properties of 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1-(4-pyrrolidin-1-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3714365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).