methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate

C31H24Cl2N2O4 — CID 146630348

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2ccccc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H24Cl2N2O4/c1-35-27-13-6-3-8-19(27)16-23(30(35)37)22-15-14-18(20-9-4-5-10-21(20)22)17-26(31(38)39-2)34-29(36)28-24(32)11-7-12-25(28)33/h3-16,26H,17H2,1-2H3,(H,34,36)/t26-/m0/s1
InChIKeyLGSYGPDERJAWDF-SANMLTNESA-N
MW559.45 g/mol
LogP6.18
Rot. Bonds6

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate (PubChem CID 146630348) has the molecular formula C31H24Cl2N2O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
PubChem CID146630348
Molecular FormulaC31H24Cl2N2O4
Molecular Weight559.45 g/mol
Exact Mass558.11
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2ccccc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H24Cl2N2O4/c1-35-27-13-6-3-8-19(27)16-23(30(35)37)22-15-14-18(20-9-4-5-10-21(20)22)17-26(31(38)39-2)34-29(36)28-24(32)11-7-12-25(28)33/h3-16,26H,17H2,1-2H3,(H,34,36)/t26-/m0/s1
InChIKeyLGSYGPDERJAWDF-SANMLTNESA-N
XLogP6.18
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate with MolForge

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
CID 58915100
(2S)-2-[[4-(difluoromethylsulfonylamino)-2,6-difluorobenzoyl]amino]-3-[8-(1-methyl-2-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615045
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
CID 159058974
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-(2-oxochromen-3-yl)quinolin-5-yl]propanoic acid
CID 146614493
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate (CID 146630348) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc3ccccc3n(C)c2=O)c2ccccc12)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
The InChIKey is LGSYGPDERJAWDF-SANMLTNESA-N. The full InChI is InChI=1S/C31H24Cl2N2O4/c1-35-27-13-6-3-8-19(27)16-23(30(35)37)22-15-14-18(20-9-4-5-10-21(20)22)17-26(31(38)39-2)34-29(36)28-24(32)11-7-12-25(28)33/h3-16,26H,17H2,1-2H3,(H,34,36)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate has a molecular weight of 559.45 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 146630348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).