sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid

C30H31N4NaO4 — CID 173156568

IUPACsodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1.[H-].[Na+]
InChIInChI=1S/C30H30N4O4.Na.H/c1-3-22(18-28(35)36)23-10-8-21(9-11-23)19-34-29(37)26(16-17-31-34)24-12-14-25(15-13-24)32-30(38)33-27-7-5-4-6-20(27)2;;/h4-17,22H,3,18-19H2,1-2H3,(H,35,36)(H2,32,33,38);;/q;+1;-1
InChIKeyZMNQJMMJPZXKJR-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.00
Rot. Bonds9

About sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid

sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid (PubChem CID 173156568) has the molecular formula C30H31N4NaO4 and a molecular weight of 534.59 g/mol. Its IUPAC name is sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid.

Molecular Properties

Compound Namesodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid
PubChem CID173156568
Molecular FormulaC30H31N4NaO4
Molecular Weight534.59 g/mol
Exact Mass534.22
IUPAC Namesodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1.[H-].[Na+]
InChIInChI=1S/C30H30N4O4.Na.H/c1-3-22(18-28(35)36)23-10-8-21(9-11-23)19-34-29(37)26(16-17-31-34)24-12-14-25(15-13-24)32-30(38)33-27-7-5-4-6-20(27)2;;/h4-17,22H,3,18-19H2,1-2H3,(H,35,36)(H2,32,33,38);;/q;+1;-1
InChIKeyZMNQJMMJPZXKJR-UHFFFAOYSA-N
XLogP3.00
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid with MolForge

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Related Compounds

methyl (3R)-3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoate
CID 69300016
methyl 3-[4-[[5-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]butanoate
CID 69300136
2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
CID 10073936
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 141036417
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
CID 18667707
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
(3S)-3-[3-[(4-methylphenyl)carbamoylamino]-4-(4-phenylcyclohexyl)phenyl]pentanoic acid
CID 146423335
(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-4-hydroxybutan-2-yl]propanamide
CID 59977125
5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid
CID 142134586

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid?
The IUPAC name of sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid (CID 173156568) is sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid.
What is the SMILES notation for sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid?
The canonical SMILES for sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(Cn2nccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid?
The InChIKey is ZMNQJMMJPZXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4.Na.H/c1-3-22(18-28(35)36)23-10-8-21(9-11-23)19-34-29(37)26(16-17-31-34)24-12-14-25(15-13-24)32-30(38)33-27-7-5-4-6-20(27)2;;/h4-17,22H,3,18-19H2,1-2H3,(H,35,36)(H2,32,33,38);;/q;+1;-1.
What are the key properties of sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid?
sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid has a molecular weight of 534.59 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid is sourced from PubChem (CID 173156568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).