(S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid

C24H26N4O6 — CID 135722146

IUPAC(2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(CC1=CC2=C(C=C1)N=C(NC2=O)C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
InChIKeyMULXJTJXJFYDDH-FQEVSTJZSA-N
MW466.50 g/mol
LogP1.40
Rot. Bonds10

About (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid

(S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid (PubChem CID 135722146) has the molecular formula C24H26N4O6 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid
PubChem CID135722146
Molecular FormulaC24H26N4O6
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name(2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(CC1=CC2=C(C=C1)N=C(NC2=O)C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
InChIKeyMULXJTJXJFYDDH-FQEVSTJZSA-N
XLogP1.40
TPSA148.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity807

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid with MolForge

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Related Compounds

Leucovorin
CID 135403648
Tetrahydrofolic acid
CID 135444742
Raltitrexed
CID 135400182
Dihydrofolic Acid
CID 135398604
Leucovorin Calcium
CID 135403647
L-Folinic acid
CID 135398559
Ascorbic acid; biotin; cyanocobalamin; dexpanthenol; ergocalciferol; folic acid; niacinamide; pyridoxine hydrochloride; riboflavin 5'-phosphate sodium; thiamine hydrochloride; vitamin A; vitamin E
CID 135665655
L-Methylfolate
CID 135398561
CB 3717
CID 135402053
Calcium Folinate
CID 135430945
N5-methylfolate
CID 135483998
Levomefolate Calcium
CID 135564391

Frequently Asked Questions

What is the IUPAC name of (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The IUPAC name of (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid (CID 135722146) is (2S)-2-[[4-[ethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The canonical SMILES for (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid is CCN(CC1=CC2=C(C=C1)N=C(NC2=O)C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The InChIKey is MULXJTJXJFYDDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1.
What are the key properties of (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
(S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid has a molecular weight of 466.50 g/mol, XLogP of 1.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid is sourced from PubChem (CID 135722146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).