(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid

C27H22Cl2N4O6 — CID 87651433

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid
SMILESCN(C=O)Cc1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C27H22Cl2N4O6/c1-32(14-34)13-16-7-10-21-18(11-16)25(36)33(27(39)31-21)17-8-5-15(6-9-17)12-22(26(37)38)30-24(35)23-19(28)3-2-4-20(23)29/h2-11,14,22H,12-13H2,1H3,(H,30,35)(H,31,39)(H,37,38)/t22-/m0/s1
InChIKeyRQTHSFSSWFDTKJ-QFIPXVFZSA-N
MW569.40 g/mol
LogP3.00
Rot. Bonds9

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid (PubChem CID 87651433) has the molecular formula C27H22Cl2N4O6 and a molecular weight of 569.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid
PubChem CID87651433
Molecular FormulaC27H22Cl2N4O6
Molecular Weight569.40 g/mol
Exact Mass568.09
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid
SMILESCN(C=O)Cc1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)c(=O)c2c1
InChIInChI=1S/C27H22Cl2N4O6/c1-32(14-34)13-16-7-10-21-18(11-16)25(36)33(27(39)31-21)17-8-5-15(6-9-17)12-22(26(37)38)30-24(35)23-19(28)3-2-4-20(23)29/h2-11,14,22H,12-13H2,1H3,(H,30,35)(H,31,39)(H,37,38)/t22-/m0/s1
InChIKeyRQTHSFSSWFDTKJ-QFIPXVFZSA-N
XLogP3.00
TPSA141.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid (CID 87651433) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid is CN(C=O)Cc1ccc2[nH]c(=O)n(-c3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)c(=O)c2c1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid?
The InChIKey is RQTHSFSSWFDTKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22Cl2N4O6/c1-32(14-34)13-16-7-10-21-18(11-16)25(36)33(27(39)31-21)17-8-5-15(6-9-17)12-22(26(37)38)30-24(35)23-19(28)3-2-4-20(23)29/h2-11,14,22H,12-13H2,1H3,(H,30,35)(H,31,39)(H,37,38)/t22-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 569.40 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 87651433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).