(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide

C22H21N5O3 — CID 126417775

IUPAC(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCc1cnc[nH]1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H21N5O3/c28-20(24-11-10-16-13-23-14-25-16)19(12-15-6-2-1-3-7-15)27-21(29)17-8-4-5-9-18(17)26-22(27)30/h1-9,13-14,19H,10-12H2,(H,23,25)(H,24,28)(H,26,30)/t19-/m0/s1
InChIKeyKBMJHAHKABQLDW-IBGZPJMESA-N
MW403.44 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide

(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide (PubChem CID 126417775) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
PubChem CID126417775
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
SMILESO=C(NCCc1cnc[nH]1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H21N5O3/c28-20(24-11-10-16-13-23-14-25-16)19(12-15-6-2-1-3-7-15)27-21(29)17-8-4-5-9-18(17)26-22(27)30/h1-9,13-14,19H,10-12H2,(H,23,25)(H,24,28)(H,26,30)/t19-/m0/s1
InChIKeyKBMJHAHKABQLDW-IBGZPJMESA-N
XLogP1.56
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 29146333
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(1H-indol-2-yl)ethyl]propanamide
CID 146440140
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]piperidine-4-carboxylic acid
CID 162946945
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylsulfanylpropanoic acid
CID 6851373
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(4-nitrophenyl)propanoic acid
CID 70276754
(2S)-1-[(2S,3R)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 95372770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide (CID 126417775) is (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide is O=C(NCCc1cnc[nH]1)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide?
The InChIKey is KBMJHAHKABQLDW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O3/c28-20(24-11-10-16-13-23-14-25-16)19(12-15-6-2-1-3-7-15)27-21(29)17-8-4-5-9-18(17)26-22(27)30/h1-9,13-14,19H,10-12H2,(H,23,25)(H,24,28)(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide?
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide has a molecular weight of 403.44 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 126417775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).