(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid

C56H60N6O8 — CID 89064226

IUPAC(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCC(NC(=O)[C@@H](CC1C=CC=CC1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C56H60N6O8/c1-38(51(64)62-49(56(69)70)37-41-21-11-4-12-22-41)58-54(67)47(35-40-19-9-3-10-20-40)61-55(68)48(36-42-27-30-44(31-28-42)43-23-13-5-14-24-43)60-53(66)46(32-29-39-17-7-2-8-18-39)59-50(63)33-34-57-52(65)45-25-15-6-16-26-45/h2-19,21-28,30-31,38,40,46-49H,20,29,32-37H2,1H3,(H,57,65)(H,58,67)(H,59,63)(H,60,66)(H,61,68)(H,62,64)(H,69,70)/t38?,40?,46-,47-,48+,49-/m1/s1
InChIKeyZCAIHKYBXUCXBM-GCKAPMGRSA-N
MW945.13 g/mol
LogP5.64
Rot. Bonds24

About (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid

(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid (PubChem CID 89064226) has the molecular formula C56H60N6O8 and a molecular weight of 945.13 g/mol. Its IUPAC name is (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
PubChem CID89064226
Molecular FormulaC56H60N6O8
Molecular Weight945.13 g/mol
Exact Mass944.45
IUPAC Name(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
SMILESCC(NC(=O)[C@@H](CC1C=CC=CC1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C56H60N6O8/c1-38(51(64)62-49(56(69)70)37-41-21-11-4-12-22-41)58-54(67)47(35-40-19-9-3-10-20-40)61-55(68)48(36-42-27-30-44(31-28-42)43-23-13-5-14-24-43)60-53(66)46(32-29-39-17-7-2-8-18-39)59-50(63)33-34-57-52(65)45-25-15-6-16-26-45/h2-19,21-28,30-31,38,40,46-49H,20,29,32-37H2,1H3,(H,57,65)(H,58,67)(H,59,63)(H,60,66)(H,61,68)(H,62,64)(H,69,70)/t38?,40?,46-,47-,48+,49-/m1/s1
InChIKeyZCAIHKYBXUCXBM-GCKAPMGRSA-N
XLogP5.64
TPSA211.90 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.13
LogP ≤ 55.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-(2,3-dihydrothiophen-2-yl)propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 70884622
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
(2S)-2-[[(2S)-2-[[(2S)-2-(4-iodobutanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 67478486
(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-[[(2S)-2-[[(2S)-2-[[2-[[4-[(E)-2-[4-[(E)-2-[4-[[2-[[(2S)-1-[[(2S)-1-(1,2-dicarboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]phenyl]ethenyl]phenyl]ethenyl]benzoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 132508257
(2S)-2-[[(2R)-2-amino-2-[[(2S)-2-[[(2S)-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 130235484
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
3-[[2-[[5-[[4-[4-(aminomethylcarbamoyl)phenyl]benzoyl]amino]-2-methyl-4-oxopentanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]-4-hydroxybutanoic acid
CID 91264256
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid (CID 89064226) is (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid is CC(NC(=O)[C@@H](CC1C=CC=CC1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CCc1ccccc1)NC(=O)CCNC(=O)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is ZCAIHKYBXUCXBM-GCKAPMGRSA-N. The full InChI is InChI=1S/C56H60N6O8/c1-38(51(64)62-49(56(69)70)37-41-21-11-4-12-22-41)58-54(67)47(35-40-19-9-3-10-20-40)61-55(68)48(36-42-27-30-44(31-28-42)43-23-13-5-14-24-43)60-53(66)46(32-29-39-17-7-2-8-18-39)59-50(63)33-34-57-52(65)45-25-15-6-16-26-45/h2-19,21-28,30-31,38,40,46-49H,20,29,32-37H2,1H3,(H,57,65)(H,58,67)(H,59,63)(H,60,66)(H,61,68)(H,62,64)(H,69,70)/t38?,40?,46-,47-,48+,49-/m1/s1.
What are the key properties of (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid?
(2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 945.13 g/mol, XLogP of 5.64, 24 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(3-benzamidopropanoylamino)-4-phenylbutanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-cyclohexa-2,4-dien-1-ylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 89064226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).