(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid

C26H22N6O5 — CID 5289080

IUPAC(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1
InChIInChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
InChIKeyGOTFAMYWTAZALY-FQEVSTJZSA-N
MW498.50 g/mol
LogP2.47
Rot. Bonds10

About (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid

(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid (PubChem CID 5289080) has the molecular formula C26H22N6O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid
PubChem CID5289080
Molecular FormulaC26H22N6O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1
InChIInChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
InChIKeyGOTFAMYWTAZALY-FQEVSTJZSA-N
XLogP2.47
TPSA163.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid (CID 5289080) is (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid is O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1.
What is the InChIKey of (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid?
The InChIKey is GOTFAMYWTAZALY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid?
(3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid has a molecular weight of 498.50 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[6-[[[4-(quinoxalin-2-ylamino)benzoyl]amino]methyl]pyridine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 5289080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).