5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C23H26F2N6O6 — CID 3858502

IUPAC5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCn1cccc1C(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C23H26F2N6O6/c1-30-8-2-3-17(30)22(36)31-11-13(27-23(37)29-15-5-4-12(24)9-14(15)25)10-18(31)21(35)28-16(20(26)34)6-7-19(32)33/h2-5,8-9,13,16,18H,6-7,10-11H2,1H3,(H2,26,34)(H,28,35)(H,32,33)(H2,27,29,37)
InChIKeyGRIFOYAUHJMOJK-UHFFFAOYSA-N
MW520.49 g/mol
LogP0.54
Rot. Bonds9

About 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 3858502) has the molecular formula C23H26F2N6O6 and a molecular weight of 520.49 g/mol. Its IUPAC name is 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID3858502
Molecular FormulaC23H26F2N6O6
Molecular Weight520.49 g/mol
Exact Mass520.19
IUPAC Name5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCn1cccc1C(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C23H26F2N6O6/c1-30-8-2-3-17(30)22(36)31-11-13(27-23(37)29-15-5-4-12(24)9-14(15)25)10-18(31)21(35)28-16(20(26)34)6-7-19(32)33/h2-5,8-9,13,16,18H,6-7,10-11H2,1H3,(H2,26,34)(H,28,35)(H,32,33)(H2,27,29,37)
InChIKeyGRIFOYAUHJMOJK-UHFFFAOYSA-N
XLogP0.54
TPSA175.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 3858502) is 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is Cn1cccc1C(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)NC(CCC(=O)O)C(N)=O.
What is the InChIKey of 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is GRIFOYAUHJMOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O6/c1-30-8-2-3-17(30)22(36)31-11-13(27-23(37)29-15-5-4-12(24)9-14(15)25)10-18(31)21(35)28-16(20(26)34)6-7-19(32)33/h2-5,8-9,13,16,18H,6-7,10-11H2,1H3,(H2,26,34)(H,28,35)(H,32,33)(H2,27,29,37).
What are the key properties of 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 520.49 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-[(2,4-difluorophenyl)carbamoylamino]-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).