3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

C34H40N4O8 — CID 70124721

IUPAC3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(CC(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(CCC(=O)O)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C34H40N4O8/c1-21(2)18-28(32(42)38-29(33(43)44)19-23-6-4-22(5-7-23)10-17-31(40)41)37-30(39)20-24-8-11-25(12-9-24)35-34(45)36-26-13-15-27(46-3)16-14-26/h4-9,11-16,21,28-29H,10,17-20H2,1-3H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)(H2,35,36,45)
InChIKeyBTKXUKUEGTWQTB-UHFFFAOYSA-N
MW632.71 g/mol
LogP4.24
Rot. Bonds16

About 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid

3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 70124721) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID70124721
Molecular FormulaC34H40N4O8
Molecular Weight632.71 g/mol
Exact Mass632.28
IUPAC Name3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(CC(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(CCC(=O)O)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C34H40N4O8/c1-21(2)18-28(32(42)38-29(33(43)44)19-23-6-4-22(5-7-23)10-17-31(40)41)37-30(39)20-24-8-11-25(12-9-24)35-34(45)36-26-13-15-27(46-3)16-14-26/h4-9,11-16,21,28-29H,10,17-20H2,1-3H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)(H2,35,36,45)
InChIKeyBTKXUKUEGTWQTB-UHFFFAOYSA-N
XLogP4.24
TPSA183.16 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
(2S)-2-[[2-(4-benzamidophenyl)-4-methylpentanoyl]amino]-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 142041194
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 644336
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 3724243
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
CID 101142404
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
2-[[2-[4-[3-(4-methoxyphenyl)propanoylamino]phenyl]acetyl]amino]acetic acid
CID 119224448
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 70124721) is 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is COc1ccc(NC(=O)Nc2ccc(CC(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(CCC(=O)O)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is BTKXUKUEGTWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O8/c1-21(2)18-28(32(42)38-29(33(43)44)19-23-6-4-22(5-7-23)10-17-31(40)41)37-30(39)20-24-8-11-25(12-9-24)35-34(45)36-26-13-15-27(46-3)16-14-26/h4-9,11-16,21,28-29H,10,17-20H2,1-3H3,(H,37,39)(H,38,42)(H,40,41)(H,43,44)(H2,35,36,45).
What are the key properties of 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid?
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 632.71 g/mol, XLogP of 4.24, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 70124721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).