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

C45H46ClN5O6S — CID 143947248

IUPACN-[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
SMILESCN[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(NC(=O)CCC(=O)N[C@@H](C=O)Cc2cccs2)cc1
InChIInChI=1S/C45H46ClN5O6S/c1-47-40(25-32-9-13-33(14-10-32)34-15-17-35(46)18-16-34)44(56)51-41(26-30-6-3-2-4-7-30)45(57)50-37(28-52)24-31-11-19-36(20-12-31)48-42(54)21-22-43(55)49-38(29-53)27-39-8-5-23-58-39/h2-20,23,28-29,37-38,40-41,47H,21-22,24-27H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)/t37-,38+,40-,41+/m0/s1
InChIKeyOXWBNUVCYOSLOR-QAJGVKPASA-N
MW820.41 g/mol
LogP5.50
Rot. Bonds21

About 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

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 (PubChem CID 143947248) has the molecular formula C45H46ClN5O6S and a molecular weight of 820.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID143947248
Molecular FormulaC45H46ClN5O6S
Molecular Weight820.41 g/mol
Exact Mass819.29
IUPAC NameN-[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
SMILESCN[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(NC(=O)CCC(=O)N[C@@H](C=O)Cc2cccs2)cc1
InChIInChI=1S/C45H46ClN5O6S/c1-47-40(25-32-9-13-33(14-10-32)34-15-17-35(46)18-16-34)44(56)51-41(26-30-6-3-2-4-7-30)45(57)50-37(28-52)24-31-11-19-36(20-12-31)48-42(54)21-22-43(55)49-38(29-53)27-39-8-5-23-58-39/h2-20,23,28-29,37-38,40-41,47H,21-22,24-27H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)/t37-,38+,40-,41+/m0/s1
InChIKeyOXWBNUVCYOSLOR-QAJGVKPASA-N
XLogP5.50
TPSA162.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.41
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 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

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-[[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-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
2-(methylamino)-N-[(2R)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]-3-naphthalen-2-ylpropanamide
CID 140992725
(2S)-2-acetamido-N-[(2S)-1-(4-chlorophenyl)-3-oxopropan-2-yl]-3-naphthalen-2-ylpropanamide
CID 173310860
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
N-[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]acetamide
CID 87362251
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
N-[1-[[4-(4-chloroanilino)-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55945210
(2S)-3-(4-formamidophenyl)-2-[[(2S)-2-[[(2S)-3-(4-phenylphenyl)-2-[[(2R)-2-(propanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]propanoic acid
CID 89307744
2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene
CID 143947295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN[C@@H](Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(NC(=O)CCC(=O)N[C@@H](C=O)Cc2cccs2)cc1.
What is the InChIKey of 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?
The InChIKey is OXWBNUVCYOSLOR-QAJGVKPASA-N. The full InChI is InChI=1S/C45H46ClN5O6S/c1-47-40(25-32-9-13-33(14-10-32)34-15-17-35(46)18-16-34)44(56)51-41(26-30-6-3-2-4-7-30)45(57)50-37(28-52)24-31-11-19-36(20-12-31)48-42(54)21-22-43(55)49-38(29-53)27-39-8-5-23-58-39/h2-20,23,28-29,37-38,40-41,47H,21-22,24-27H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)/t37-,38+,40-,41+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 820.41 g/mol, XLogP of 5.50, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143947248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).