(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

C47H52N6O8S — CID 70884622

IUPAC(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
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC1CC=CS1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C47H52N6O8S/c1-30(43(56)49-31(2)47(60)61)48-44(57)38(27-32-13-6-3-7-14-32)52-45(58)39(28-33-20-22-35(23-21-33)34-15-8-4-9-16-34)53-46(59)40(29-37-19-12-26-62-37)51-42(55)25-24-41(54)50-36-17-10-5-11-18-36/h3-18,20-23,26,30-31,37-40H,19,24-25,27-29H2,1-2H3,(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H,52,58)(H,53,59)(H,60,61)/t30-,31+,37?,38+,39-,40+/m0/s1
InChIKeyVUIVIGHNDFSPOR-RDEJSCIWSA-N
MW861.03 g/mol
LogP4.52
Rot. Bonds21

About (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

(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 (PubChem CID 70884622) has the molecular formula C47H52N6O8S and a molecular weight of 861.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70884622
Molecular FormulaC47H52N6O8S
Molecular Weight861.03 g/mol
Exact Mass860.36
IUPAC Name(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
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC1CC=CS1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C47H52N6O8S/c1-30(43(56)49-31(2)47(60)61)48-44(57)38(27-32-13-6-3-7-14-32)52-45(58)39(28-33-20-22-35(23-21-33)34-15-8-4-9-16-34)53-46(59)40(29-37-19-12-26-62-37)51-42(55)25-24-41(54)50-36-17-10-5-11-18-36/h3-18,20-23,26,30-31,37-40H,19,24-25,27-29H2,1-2H3,(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H,52,58)(H,53,59)(H,60,61)/t30-,31+,37?,38+,39-,40+/m0/s1
InChIKeyVUIVIGHNDFSPOR-RDEJSCIWSA-N
XLogP4.52
TPSA211.90 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.03
LogP ≤ 54.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
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
2-[[4-[4-[3-methoxy-2-[2-[2-(methylamino)propanoylamino]propanoylamino]-3-oxopropyl]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 90778667
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-[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
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
2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 90995099
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18489897
4-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
2-[[2-[[3-methyl-2-[(4-phenylbenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 123991972

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CC1CC=CS1)NC(=O)CCC(=O)Nc1ccccc1)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VUIVIGHNDFSPOR-RDEJSCIWSA-N. The full InChI is InChI=1S/C47H52N6O8S/c1-30(43(56)49-31(2)47(60)61)48-44(57)38(27-32-13-6-3-7-14-32)52-45(58)39(28-33-20-22-35(23-21-33)34-15-8-4-9-16-34)53-46(59)40(29-37-19-12-26-62-37)51-42(55)25-24-41(54)50-36-17-10-5-11-18-36/h3-18,20-23,26,30-31,37-40H,19,24-25,27-29H2,1-2H3,(H,48,57)(H,49,56)(H,50,54)(H,51,55)(H,52,58)(H,53,59)(H,60,61)/t30-,31+,37?,38+,39-,40+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 861.03 g/mol, XLogP of 4.52, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70884622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).