ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid

C26H34N4O5 — CID 159718193

IUPACethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(N2CC[C@@H](CC(=O)N[C@H](C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H28N4O5.C2H6/c1-15-5-3-4-6-20(15)27-24(33)26-18-7-9-19(10-8-18)28-12-11-17(23(28)32)14-21(29)25-16(2)13-22(30)31;1-2/h3-10,16-17H,11-14H2,1-2H3,(H,25,29)(H,30,31)(H2,26,27,33);1-2H3/t16-,17+;/m1./s1
InChIKeyMZRSDZASUVYWTJ-PPPUBMIESA-N
MW482.58 g/mol
LogP4.39
Rot. Bonds8

About ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid

ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid (PubChem CID 159718193) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Nameethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
PubChem CID159718193
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nameethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(N2CC[C@@H](CC(=O)N[C@H](C)CC(=O)O)C2=O)cc1
InChIInChI=1S/C24H28N4O5.C2H6/c1-15-5-3-4-6-20(15)27-24(33)26-18-7-9-19(10-8-18)28-12-11-17(23(28)32)14-21(29)25-16(2)13-22(30)31;1-2/h3-10,16-17H,11-14H2,1-2H3,(H,25,29)(H,30,31)(H2,26,27,33);1-2H3/t16-,17+;/m1./s1
InChIKeyMZRSDZASUVYWTJ-PPPUBMIESA-N
XLogP4.39
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
CID 18667707
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 157330318
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
CID 176713402
5-[[(1S,3R)-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]cyclopentyl]amino]-5-oxo-3-phenylpentanoic acid
CID 142134586
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid?
The IUPAC name of ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid (CID 159718193) is ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid?
The canonical SMILES for ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid is CC.Cc1ccccc1NC(=O)Nc1ccc(N2CC[C@@H](CC(=O)N[C@H](C)CC(=O)O)C2=O)cc1.
What is the InChIKey of ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid?
The InChIKey is MZRSDZASUVYWTJ-PPPUBMIESA-N. The full InChI is InChI=1S/C24H28N4O5.C2H6/c1-15-5-3-4-6-20(15)27-24(33)26-18-7-9-19(10-8-18)28-12-11-17(23(28)32)14-21(29)25-16(2)13-22(30)31;1-2/h3-10,16-17H,11-14H2,1-2H3,(H,25,29)(H,30,31)(H2,26,27,33);1-2H3/t16-,17+;/m1./s1.
What are the key properties of ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid?
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 159718193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).