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

C24H26N4O7 — CID 135813031

IUPAC(2S)-2-[[4-[ethyl-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(CC1=CC2=C(C=C1)N=C(NC2=O)CO)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1
InChIKeyLAESGVNRTUJYLC-IBGZPJMESA-N
MW482.50 g/mol
LogP0.80
Rot. Bonds11

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

(S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid (PubChem CID 135813031) has the molecular formula C24H26N4O7 and a molecular weight of 482.50 g/mol. Its IUPAC name is (2S)-2-[[4-[ethyl-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid
PubChem CID135813031
Molecular FormulaC24H26N4O7
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name(2S)-2-[[4-[ethyl-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid
SMILESCCN(CC1=CC2=C(C=C1)N=C(NC2=O)CO)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1
InChIKeyLAESGVNRTUJYLC-IBGZPJMESA-N
XLogP0.80
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity825

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (S)-2-(4-(ethyl((2-(hydroxymethyl)-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
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
Osi-7904
CID 135403832

Frequently Asked Questions

What is the IUPAC name of (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The IUPAC name of (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid (CID 135813031) is (2S)-2-[[4-[ethyl-[[2-(hydroxymethyl)-4-oxo-3H-quinazolin-6-yl]methyl]amino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The canonical SMILES for (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid is CCN(CC1=CC2=C(C=C1)N=C(NC2=O)CO)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-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
The InChIKey is LAESGVNRTUJYLC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1.
What are the key properties of (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid?
(S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid has a molecular weight of 482.50 g/mol, XLogP of 0.80, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid is sourced from PubChem (CID 135813031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).