(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate

C34H43N5O5 — CID 155372456

IUPAC(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate
SMILESCCC(/C=C(\N)c1ccc(NC(=O)c2ccn3c(C)cc(C)nc23)cc1)CCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C34H43N5O5/c1-4-25(11-9-7-5-6-8-10-12-32(42)44-39-30(40)17-18-31(39)41)22-29(35)26-13-15-27(16-14-26)37-34(43)28-19-20-38-24(3)21-23(2)36-33(28)38/h13-16,19-22,25H,4-12,17-18,35H2,1-3H3,(H,37,43)/b29-22-
InChIKeyDTFZDVHTXYSFDI-IADYIPOJSA-N
MW601.75 g/mol
LogP6.26
Rot. Bonds15

About (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate

(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate (PubChem CID 155372456) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate
PubChem CID155372456
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate
SMILESCCC(/C=C(\N)c1ccc(NC(=O)c2ccn3c(C)cc(C)nc23)cc1)CCCCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C34H43N5O5/c1-4-25(11-9-7-5-6-8-10-12-32(42)44-39-30(40)17-18-31(39)41)22-29(35)26-13-15-27(16-14-26)37-34(43)28-19-20-38-24(3)21-23(2)36-33(28)38/h13-16,19-22,25H,4-12,17-18,35H2,1-3H3,(H,37,43)/b29-22-
InChIKeyDTFZDVHTXYSFDI-IADYIPOJSA-N
XLogP6.26
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate (CID 155372456) is (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate is CCC(/C=C(\N)c1ccc(NC(=O)c2ccn3c(C)cc(C)nc23)cc1)CCCCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate?
The InChIKey is DTFZDVHTXYSFDI-IADYIPOJSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-4-25(11-9-7-5-6-8-10-12-32(42)44-39-30(40)17-18-31(39)41)22-29(35)26-13-15-27(16-14-26)37-34(43)28-19-20-38-24(3)21-23(2)36-33(28)38/h13-16,19-22,25H,4-12,17-18,35H2,1-3H3,(H,37,43)/b29-22-.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate?
(2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate has a molecular weight of 601.75 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (Z)-12-amino-12-[4-[(2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]phenyl]-10-ethyldodec-11-enoate is sourced from PubChem (CID 155372456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).