2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid

C52H55F3N6O8 — CID 90725297

IUPAC2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C52H55F3N6O8/c1-33-18-25-40(26-19-33)57-45(62)28-29-46(63)58-41(27-22-35-12-6-3-7-13-35)48(65)59-43(31-38-20-23-39(24-21-38)52(53,54)55)50(67)60-42(30-36-14-8-4-9-15-36)49(66)56-34(2)47(64)61-44(51(68)69)32-37-16-10-5-11-17-37/h3-21,23-26,34,41-44H,22,27-32H2,1-2H3,(H,56,66)(H,57,62)(H,58,63)(H,59,65)(H,60,67)(H,61,64)(H,68,69)
InChIKeyMFGXQFCOGULUPW-UHFFFAOYSA-N
MW949.04 g/mol
LogP5.62
Rot. Bonds23

About 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid

2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 90725297) has the molecular formula C52H55F3N6O8 and a molecular weight of 949.04 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID90725297
Molecular FormulaC52H55F3N6O8
Molecular Weight949.04 g/mol
Exact Mass948.40
IUPAC Name2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C52H55F3N6O8/c1-33-18-25-40(26-19-33)57-45(62)28-29-46(63)58-41(27-22-35-12-6-3-7-13-35)48(65)59-43(31-38-20-23-39(24-21-38)52(53,54)55)50(67)60-42(30-36-14-8-4-9-15-36)49(66)56-34(2)47(64)61-44(51(68)69)32-37-16-10-5-11-17-37/h3-21,23-26,34,41-44H,22,27-32H2,1-2H3,(H,56,66)(H,57,62)(H,58,63)(H,59,65)(H,60,67)(H,61,64)(H,68,69)
InChIKeyMFGXQFCOGULUPW-UHFFFAOYSA-N
XLogP5.62
TPSA211.90 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.04
LogP ≤ 55.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[3-(2,4-dichlorophenyl)-2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 90944703
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[(4-anilino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 89064396
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
2-[[(2R)-2-[[(2S)-3-(2,4-dichlorophenyl)-2-[[(2R)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 143947617
3-methyl-5-phenyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 175774255
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
2-[[2-[[2-[[2-[[3-hydroxy-4-(4-methylanilino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 91425752
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
CID 10054380
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447
4-[[(2S)-1-[[(1S)-1-carboxy-2-[4-[difluoro(phosphono)methyl]phenyl]ethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10096061

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 90725297) is 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid is Cc1ccc(NC(=O)CCC(=O)NC(CCc2ccccc2)C(=O)NC(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is MFGXQFCOGULUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55F3N6O8/c1-33-18-25-40(26-19-33)57-45(62)28-29-46(63)58-41(27-22-35-12-6-3-7-13-35)48(65)59-43(31-38-20-23-39(24-21-38)52(53,54)55)50(67)60-42(30-36-14-8-4-9-15-36)49(66)56-34(2)47(64)61-44(51(68)69)32-37-16-10-5-11-17-37/h3-21,23-26,34,41-44H,22,27-32H2,1-2H3,(H,56,66)(H,57,62)(H,58,63)(H,59,65)(H,60,67)(H,61,64)(H,68,69).
What are the key properties of 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 949.04 g/mol, XLogP of 5.62, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 90725297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).