4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid

C28H38N4O5 — CID 70088694

IUPAC4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
SMILESCOc1cc(CC(=O)NC(C)C2CCN(CCCC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-19-7-4-5-8-23(19)30-28(36)31-24-11-10-21(17-25(24)37-3)18-26(33)29-20(2)22-12-15-32(16-13-22)14-6-9-27(34)35/h4-5,7-8,10-11,17,20,22H,6,9,12-16,18H2,1-3H3,(H,29,33)(H,34,35)(H2,30,31,36)
InChIKeyCADRHUBAUHMTMO-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.27
Rot. Bonds11

About 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid

4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid (PubChem CID 70088694) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
PubChem CID70088694
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
SMILESCOc1cc(CC(=O)NC(C)C2CCN(CCCC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N4O5/c1-19-7-4-5-8-23(19)30-28(36)31-24-11-10-21(17-25(24)37-3)18-26(33)29-20(2)22-12-15-32(16-13-22)14-6-9-27(34)35/h4-5,7-8,10-11,17,20,22H,6,9,12-16,18H2,1-3H3,(H,29,33)(H,34,35)(H2,30,31,36)
InChIKeyCADRHUBAUHMTMO-UHFFFAOYSA-N
XLogP4.27
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
CID 70121477
3-[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propylcarbamoylamino]butanoic acid
CID 70088943
3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315186
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,2-dimethylpropyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]butanoic acid
CID 54383873
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313881
3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-propylamino]-3-phenylpropanoic acid
CID 70088833
(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
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]-1,2-oxazol-5-yl]propanoic acid;2-methylpropane
CID 142344088
2-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]azepin-1-yl]acetic acid
CID 70087468
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid (CID 70088694) is 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid is COc1cc(CC(=O)NC(C)C2CCN(CCCC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is CADRHUBAUHMTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-19-7-4-5-8-23(19)30-28(36)31-24-11-10-21(17-25(24)37-3)18-26(33)29-20(2)22-12-15-32(16-13-22)14-6-9-27(34)35/h4-5,7-8,10-11,17,20,22H,6,9,12-16,18H2,1-3H3,(H,29,33)(H,34,35)(H2,30,31,36).
What are the key properties of 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid?
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 510.64 g/mol, XLogP of 4.27, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 70088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).