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

C31H30Cl2N4O6 — CID 11342599

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(OCCN3CCCC3)ccc21
InChIInChI=1S/C31H30Cl2N4O6/c1-35-26-12-11-21(43-16-15-36-13-2-3-14-36)18-22(26)29(39)37(31(35)42)20-9-7-19(8-10-20)17-25(30(40)41)34-28(38)27-23(32)5-4-6-24(27)33/h4-12,18,25H,2-3,13-17H2,1H3,(H,34,38)(H,40,41)/t25-/m0/s1
InChIKeyGXSIMHWTLJONOO-VWLOTQADSA-N
MW625.51 g/mol
LogP3.90
Rot. Bonds10

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid (PubChem CID 11342599) has the molecular formula C31H30Cl2N4O6 and a molecular weight of 625.51 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
PubChem CID11342599
Molecular FormulaC31H30Cl2N4O6
Molecular Weight625.51 g/mol
Exact Mass624.15
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(OCCN3CCCC3)ccc21
InChIInChI=1S/C31H30Cl2N4O6/c1-35-26-12-11-21(43-16-15-36-13-2-3-14-36)18-22(26)29(39)37(31(35)42)20-9-7-19(8-10-20)17-25(30(40)41)34-28(38)27-23(32)5-4-6-24(27)33/h4-12,18,25H,2-3,13-17H2,1H3,(H,34,38)(H,40,41)/t25-/m0/s1
InChIKeyGXSIMHWTLJONOO-VWLOTQADSA-N
XLogP3.90
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid (CID 11342599) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)c2cc(OCCN3CCCC3)ccc21.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid?
The InChIKey is GXSIMHWTLJONOO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30Cl2N4O6/c1-35-26-12-11-21(43-16-15-36-13-2-3-14-36)18-22(26)29(39)37(31(35)42)20-9-7-19(8-10-20)17-25(30(40)41)34-28(38)27-23(32)5-4-6-24(27)33/h4-12,18,25H,2-3,13-17H2,1H3,(H,34,38)(H,40,41)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid has a molecular weight of 625.51 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11342599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).