N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide

C27H27ClN4O3 — CID 142275806

IUPACN-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide
SMILESCCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(N)=O)cc2)Cc2ccccc21
InChIInChI=1S/C27H27ClN4O3/c1-3-31-23-10-5-4-8-19(23)16-32(27(31)35)20-13-11-18(12-14-20)15-22(25(29)33)30-26(34)24-17(2)7-6-9-21(24)28/h4-14,22H,3,15-16H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m0/s1
InChIKeyAEHPVJIBGIRQSK-QFIPXVFZSA-N
MW490.99 g/mol
LogP4.44
Rot. Bonds7

About N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide

N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide (PubChem CID 142275806) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide
PubChem CID142275806
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC NameN-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide
SMILESCCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(N)=O)cc2)Cc2ccccc21
InChIInChI=1S/C27H27ClN4O3/c1-3-31-23-10-5-4-8-19(23)16-32(27(31)35)20-13-11-18(12-14-20)15-22(25(29)33)30-26(34)24-17(2)7-6-9-21(24)28/h4-14,22H,3,15-16H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m0/s1
InChIKeyAEHPVJIBGIRQSK-QFIPXVFZSA-N
XLogP4.44
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2-methylprop-2-enoate
CID 89141499
(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
CID 139894003
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoic acid
CID 10300477
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
CID 20653586
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(4-hydroxy-1-methyl-2-oxo-4H-quinazolin-3-yl)phenyl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 142275817

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide?
The IUPAC name of N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide (CID 142275806) is N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide is CCN1C(=O)N(c2ccc(C[C@H](NC(=O)c3c(C)cccc3Cl)C(N)=O)cc2)Cc2ccccc21.
What is the InChIKey of N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide?
The InChIKey is AEHPVJIBGIRQSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-3-31-23-10-5-4-8-19(23)16-32(27(31)35)20-13-11-18(12-14-20)15-22(25(29)33)30-26(34)24-17(2)7-6-9-21(24)28/h4-14,22H,3,15-16H2,1-2H3,(H2,29,33)(H,30,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide?
N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide has a molecular weight of 490.99 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-(1-ethyl-2-oxo-4H-quinazolin-3-yl)phenyl]-1-oxopropan-2-yl]-2-chloro-6-methylbenzamide is sourced from PubChem (CID 142275806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).