methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate

C27H26Cl2N4O4 — CID 59665357

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)NCc2cnc3c(c2)CCCN3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H26Cl2N4O4/c1-37-27(36)22(33-26(35)23-20(28)5-2-6-21(23)29)13-16-7-9-18(10-8-16)25(34)32-15-17-12-19-4-3-11-30-24(19)31-14-17/h2,5-10,12,14,22H,3-4,11,13,15H2,1H3,(H,30,31)(H,32,34)(H,33,35)/t22-/m0/s1
InChIKeyONUWYPFMIFXMGG-QFIPXVFZSA-N
MW541.44 g/mol
LogP4.19
Rot. Bonds8

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate (PubChem CID 59665357) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
PubChem CID59665357
Molecular FormulaC27H26Cl2N4O4
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(=O)NCc2cnc3c(c2)CCCN3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H26Cl2N4O4/c1-37-27(36)22(33-26(35)23-20(28)5-2-6-21(23)29)13-16-7-9-18(10-8-16)25(34)32-15-17-12-19-4-3-11-30-24(19)31-14-17/h2,5-10,12,14,22H,3-4,11,13,15H2,1H3,(H,30,31)(H,32,34)(H,33,35)/t22-/m0/s1
InChIKeyONUWYPFMIFXMGG-QFIPXVFZSA-N
XLogP4.19
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 161460193
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
CID 59665449
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 59665307
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 59665465
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate (CID 59665357) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(=O)NCc2cnc3c(c2)CCCN3)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate?
The InChIKey is ONUWYPFMIFXMGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-37-27(36)22(33-26(35)23-20(28)5-2-6-21(23)29)13-16-7-9-18(10-8-16)25(34)32-15-17-12-19-4-3-11-30-24(19)31-14-17/h2,5-10,12,14,22H,3-4,11,13,15H2,1H3,(H,30,31)(H,32,34)(H,33,35)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate has a molecular weight of 541.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate is sourced from PubChem (CID 59665357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).