(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide

C40H47N5O4S — CID 10462337

IUPAC(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
SMILESCSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C40H47N5O4S/c1-50-28-36(43-37(46)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(49)44-34(18-11-24-41)39(48)45-35(26-30-14-7-3-8-15-30)38(47)42-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28,41H2,1H3,(H,42,47)(H,43,46)(H,44,49)(H,45,48)/t34-,35+,36+/m1/s1
InChIKeySPLSTWGAHLJYAO-SBPNQFBHSA-N
MW693.91 g/mol
LogP4.05
Rot. Bonds19

About (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide

(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide (PubChem CID 10462337) has the molecular formula C40H47N5O4S and a molecular weight of 693.91 g/mol. Its IUPAC name is (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
PubChem CID10462337
Molecular FormulaC40H47N5O4S
Molecular Weight693.91 g/mol
Exact Mass693.33
IUPAC Name(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide
SMILESCSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C40H47N5O4S/c1-50-28-36(43-37(46)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(49)44-34(18-11-24-41)39(48)45-35(26-30-14-7-3-8-15-30)38(47)42-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28,41H2,1H3,(H,42,47)(H,43,46)(H,44,49)(H,45,48)/t34-,35+,36+/m1/s1
InChIKeySPLSTWGAHLJYAO-SBPNQFBHSA-N
XLogP4.05
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.91
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide with MolForge

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Related Compounds

(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
(2R)-6-amino-2-[[(2S)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-phenylbutanoylamino)propanoyl]amino]-N-(2-phenylethyl)hexanamide
CID 11534977
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
N-(3,3-diphenylpropyl)-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 42696967
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-phenyl-2-[[2-[[(2R)-2-[[2-(4-phenylphenyl)acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanamide
CID 10031321
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
CID 71551566
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 59710612
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18489432

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The IUPAC name of (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide (CID 10462337) is (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The canonical SMILES for (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide is CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
The InChIKey is SPLSTWGAHLJYAO-SBPNQFBHSA-N. The full InChI is InChI=1S/C40H47N5O4S/c1-50-28-36(43-37(46)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(49)44-34(18-11-24-41)39(48)45-35(26-30-14-7-3-8-15-30)38(47)42-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28,41H2,1H3,(H,42,47)(H,43,46)(H,44,49)(H,45,48)/t34-,35+,36+/m1/s1.
What are the key properties of (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide?
(2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide has a molecular weight of 693.91 g/mol, XLogP of 4.05, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[(2R)-3-methylsulfanyl-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]pentanamide is sourced from PubChem (CID 10462337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).