(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

C54H55N7O8 — CID 89064396

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C54H55N7O8/c1-36(50(64)61-47(54(68)69)34-40-19-14-30-55-35-40)56-51(65)45(32-38-17-8-3-9-18-38)59-53(67)46(33-39-24-26-42(27-25-39)41-20-10-4-11-21-41)60-52(66)44(31-37-15-6-2-7-16-37)58-49(63)29-28-48(62)57-43-22-12-5-13-23-43/h2-27,30,35-36,44-47H,28-29,31-34H2,1H3,(H,56,65)(H,57,62)(H,58,63)(H,59,67)(H,60,66)(H,61,64)(H,68,69)/t36-,44?,45+,46-,47-/m0/s1
InChIKeyLISGYVADFOHZON-ZNSYBATOSA-N
MW930.08 g/mol
LogP4.97
Rot. Bonds23

About (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

(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 (PubChem CID 89064396) has the molecular formula C54H55N7O8 and a molecular weight of 930.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89064396
Molecular FormulaC54H55N7O8
Molecular Weight930.08 g/mol
Exact Mass929.41
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/C54H55N7O8/c1-36(50(64)61-47(54(68)69)34-40-19-14-30-55-35-40)56-51(65)45(32-38-17-8-3-9-18-38)59-53(67)46(33-39-24-26-42(27-25-39)41-20-10-4-11-21-41)60-52(66)44(31-37-15-6-2-7-16-37)58-49(63)29-28-48(62)57-43-22-12-5-13-23-43/h2-27,30,35-36,44-47H,28-29,31-34H2,1H3,(H,56,65)(H,57,62)(H,58,63)(H,59,67)(H,60,66)(H,61,64)(H,68,69)/t36-,44?,45+,46-,47-/m0/s1
InChIKeyLISGYVADFOHZON-ZNSYBATOSA-N
XLogP4.97
TPSA224.79 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.08
LogP ≤ 54.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoic acid
CID 87378706
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
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 90778667
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C(Cc1ccccc1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is LISGYVADFOHZON-ZNSYBATOSA-N. The full InChI is InChI=1S/C54H55N7O8/c1-36(50(64)61-47(54(68)69)34-40-19-14-30-55-35-40)56-51(65)45(32-38-17-8-3-9-18-38)59-53(67)46(33-39-24-26-42(27-25-39)41-20-10-4-11-21-41)60-52(66)44(31-37-15-6-2-7-16-37)58-49(63)29-28-48(62)57-43-22-12-5-13-23-43/h2-27,30,35-36,44-47H,28-29,31-34H2,1H3,(H,56,65)(H,57,62)(H,58,63)(H,59,67)(H,60,66)(H,61,64)(H,68,69)/t36-,44?,45+,46-,47-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 930.08 g/mol, XLogP of 4.97, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89064396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).