5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

C24H29F2N7O5 — CID 142039071

IUPAC5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CNCc2c(F)cccc2F)c1=O)\C(C)=N\[H]
InChIInChI=1S/C24H29F2N7O5/c1-3-19(33-8-7-30-22(24(33)38)31-11-17(28)13(2)27)23(37)32-18(9-21(35)36)20(34)12-29-10-14-15(25)5-4-6-16(14)26/h4-8,18-19,27-29H,3,9-12H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/b27-13+,28-17-
InChIKeyOBMFAEVSDUZVRX-LEBVNKOSSA-N
MW533.54 g/mol
LogP1.26
Rot. Bonds15

About 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid

5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (PubChem CID 142039071) has the molecular formula C24H29F2N7O5 and a molecular weight of 533.54 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
PubChem CID142039071
Molecular FormulaC24H29F2N7O5
Molecular Weight533.54 g/mol
Exact Mass533.22
IUPAC Name5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid
SMILES[H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CNCc2c(F)cccc2F)c1=O)\C(C)=N\[H]
InChIInChI=1S/C24H29F2N7O5/c1-3-19(33-8-7-30-22(24(33)38)31-11-17(28)13(2)27)23(37)32-18(9-21(35)36)20(34)12-29-10-14-15(25)5-4-6-16(14)26/h4-8,18-19,27-29H,3,9-12H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/b27-13+,28-17-
InChIKeyOBMFAEVSDUZVRX-LEBVNKOSSA-N
XLogP1.26
TPSA190.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid (CID 142039071) is 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CNCc2c(F)cccc2F)c1=O)\C(C)=N\[H].
What is the InChIKey of 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
The InChIKey is OBMFAEVSDUZVRX-LEBVNKOSSA-N. The full InChI is InChI=1S/C24H29F2N7O5/c1-3-19(33-8-7-30-22(24(33)38)31-11-17(28)13(2)27)23(37)32-18(9-21(35)36)20(34)12-29-10-14-15(25)5-4-6-16(14)26/h4-8,18-19,27-29H,3,9-12H2,1-2H3,(H,30,31)(H,32,37)(H,35,36)/b27-13+,28-17-.
What are the key properties of 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid?
5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid has a molecular weight of 533.54 g/mol, XLogP of 1.26, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methylamino]-3-[2-[3-(2,3-diiminobutylamino)-2-oxopyrazin-1-yl]butanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 142039071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).