1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid

C28H35N5O6 — CID 70076041

IUPAC1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CC(=O)N(C(=O)N2CCC(C(=O)O)CC2)C2(C)CNC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H35N5O6/c1-18-6-4-5-7-21(18)30-26(37)31-22-9-8-19(14-23(22)39-3)15-24(34)33(28(2)16-29-17-28)27(38)32-12-10-20(11-13-32)25(35)36/h4-9,14,20,29H,10-13,15-17H2,1-3H3,(H,35,36)(H2,30,31,37)
InChIKeyPIXFGTVJXWXRFD-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.30
Rot. Bonds7

About 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid

1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 70076041) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID70076041
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CC(=O)N(C(=O)N2CCC(C(=O)O)CC2)C2(C)CNC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H35N5O6/c1-18-6-4-5-7-21(18)30-26(37)31-22-9-8-19(14-23(22)39-3)15-24(34)33(28(2)16-29-17-28)27(38)32-12-10-20(11-13-32)25(35)36/h4-9,14,20,29H,10-13,15-17H2,1-3H3,(H,35,36)(H2,30,31,37)
InChIKeyPIXFGTVJXWXRFD-UHFFFAOYSA-N
XLogP3.30
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl-methylamino]cyclohexane-1-carboxylic acid
CID 20738145
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-(piperidin-4-ylmethyl)acetamide
CID 70077446
(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
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
CID 21077916
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 20738032
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
2-[4-[(2S,3R)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3-methylpyrrolidine-2-carbonyl]piperazin-1-yl]acetic acid
CID 58828992
1-benzyl-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 69333709

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid (CID 70076041) is 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid is COc1cc(CC(=O)N(C(=O)N2CCC(C(=O)O)CC2)C2(C)CNC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is PIXFGTVJXWXRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-18-6-4-5-7-21(18)30-26(37)31-22-9-8-19(14-23(22)39-3)15-24(34)33(28(2)16-29-17-28)27(38)32-12-10-20(11-13-32)25(35)36/h4-9,14,20,29H,10-13,15-17H2,1-3H3,(H,35,36)(H2,30,31,37).
What are the key properties of 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid?
1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 537.62 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(3-methylazetidin-3-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70076041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).