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

C45H47N5O7S — CID 71141201

IUPACmethyl (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
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1cccs1)NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C45H47N5O7S/c1-30(45(56)57-2)46-42(53)37(27-31-13-6-3-7-14-31)49-43(54)38(28-32-20-22-34(23-21-32)33-15-8-4-9-16-33)50-44(55)39(29-36-19-12-26-58-36)48-41(52)25-24-40(51)47-35-17-10-5-11-18-35/h3-23,26,30,37-39H,24-25,27-29H2,1-2H3,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)/t30-,37+,38-,39+/m0/s1
InChIKeyHNWMFILGDCASBI-HQWAKXSNSA-N
MW801.97 g/mol
LogP4.99
Rot. Bonds19

About 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

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 (PubChem CID 71141201) has the molecular formula C45H47N5O7S and a molecular weight of 801.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71141201
Molecular FormulaC45H47N5O7S
Molecular Weight801.97 g/mol
Exact Mass801.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1cccs1)NC(=O)CCC(=O)Nc1ccccc1
InChIInChI=1S/C45H47N5O7S/c1-30(45(56)57-2)46-42(53)37(27-31-13-6-3-7-14-31)49-43(54)38(28-32-20-22-34(23-21-32)33-15-8-4-9-16-33)50-44(55)39(29-36-19-12-26-58-36)48-41(52)25-24-40(51)47-35-17-10-5-11-18-35/h3-23,26,30,37-39H,24-25,27-29H2,1-2H3,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)/t30-,37+,38-,39+/m0/s1
InChIKeyHNWMFILGDCASBI-HQWAKXSNSA-N
XLogP4.99
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500801.97
LogP ≤ 54.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[4-[2-[[2-[[2-amino-3-(2,4-dichlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 67356718
N-[4-[(2S)-2-[[(2R)-2-[[(2S)-3-[4-(4-chlorophenyl)phenyl]-2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-oxopropyl]phenyl]-N'-[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]butanediamide
CID 143947248
(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
(2R)-N'-[(2R)-1-[[(2S)-1-amino-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-hydroxybutanediamide
CID 143947619
4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
CID 143947067
(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
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
CID 11600136
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10159524
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1cccs1)NC(=O)CCC(=O)Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is HNWMFILGDCASBI-HQWAKXSNSA-N. The full InChI is InChI=1S/C45H47N5O7S/c1-30(45(56)57-2)46-42(53)37(27-31-13-6-3-7-14-31)49-43(54)38(28-32-20-22-34(23-21-32)33-15-8-4-9-16-33)50-44(55)39(29-36-19-12-26-58-36)48-41(52)25-24-40(51)47-35-17-10-5-11-18-35/h3-23,26,30,37-39H,24-25,27-29H2,1-2H3,(H,46,53)(H,47,51)(H,48,52)(H,49,54)(H,50,55)/t30-,37+,38-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 801.97 g/mol, XLogP of 4.99, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71141201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).