3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid

C26H22N4O6S — CID 135544350

IUPAC3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22N4O6S/c1-13-6-11-18-19(23(32)30-26(27)28-18)21(13)37-17-9-7-14(8-10-17)22(31)29-20(25(35)36-2)15-4-3-5-16(12-15)24(33)34/h3-12,20H,1-2H3,(H,29,31)(H,33,34)(H3,27,28,30,32)/t20-/m0/s1
InChIKeyYRNSSHVPWLUNMY-FQEVSTJZSA-N
MW518.55 g/mol
LogP3.31
Rot. Bonds7

About 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid

3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid (PubChem CID 135544350) has the molecular formula C26H22N4O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
PubChem CID135544350
Molecular FormulaC26H22N4O6S
Molecular Weight518.55 g/mol
Exact Mass518.13
IUPAC Name3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C26H22N4O6S/c1-13-6-11-18-19(23(32)30-26(27)28-18)21(13)37-17-9-7-14(8-10-17)22(31)29-20(25(35)36-2)15-4-3-5-16(12-15)24(33)34/h3-12,20H,1-2H3,(H,29,31)(H,33,34)(H3,27,28,30,32)/t20-/m0/s1
InChIKeyYRNSSHVPWLUNMY-FQEVSTJZSA-N
XLogP3.31
TPSA164.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid (CID 135544350) is 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid is COC(=O)[C@@H](NC(=O)c1ccc(Sc2c(C)ccc3nc(N)[nH]c(=O)c23)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid?
The InChIKey is YRNSSHVPWLUNMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-13-6-11-18-19(23(32)30-26(27)28-18)21(13)37-17-9-7-14(8-10-17)22(31)29-20(25(35)36-2)15-4-3-5-16(12-15)24(33)34/h3-12,20H,1-2H3,(H,29,31)(H,33,34)(H3,27,28,30,32)/t20-/m0/s1.
What are the key properties of 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid?
3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid has a molecular weight of 518.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid is sourced from PubChem (CID 135544350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).