(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid

C35H57N5O11S — CID 142241169

IUPAC(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid
SMILESCCCC(=O)O.CSCC[C@H](NC(=O)C(C)N)C(=O)NC(C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H49N5O9S.C4H8O2/c1-17(2)26(36-30(43)22(13-14-46-5)34-28(41)19(4)32)24(37)15-18(3)27(40)33-21(11-12-25(38)39)29(42)35-23(31(44)45)16-20-9-7-6-8-10-20;1-2-3-4(5)6/h6-10,17-19,21-24,26,37H,11-16,32H2,1-5H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H,44,45);2-3H2,1H3,(H,5,6)/t18-,19?,21+,22+,23+,24+,26?;/m1./s1
InChIKeySIDFCJBYBPLMAS-FRIQVVSRSA-N
MW755.93 g/mol
LogP1.13
Rot. Bonds23

About (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid

(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid (PubChem CID 142241169) has the molecular formula C35H57N5O11S and a molecular weight of 755.93 g/mol. Its IUPAC name is (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid
PubChem CID142241169
Molecular FormulaC35H57N5O11S
Molecular Weight755.93 g/mol
Exact Mass755.38
IUPAC Name(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid
SMILESCCCC(=O)O.CSCC[C@H](NC(=O)C(C)N)C(=O)NC(C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H49N5O9S.C4H8O2/c1-17(2)26(36-30(43)22(13-14-46-5)34-28(41)19(4)32)24(37)15-18(3)27(40)33-21(11-12-25(38)39)29(42)35-23(31(44)45)16-20-9-7-6-8-10-20;1-2-3-4(5)6/h6-10,17-19,21-24,26,37H,11-16,32H2,1-5H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H,44,45);2-3H2,1H3,(H,5,6)/t18-,19?,21+,22+,23+,24+,26?;/m1./s1
InChIKeySIDFCJBYBPLMAS-FRIQVVSRSA-N
XLogP1.13
TPSA274.55 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.93
LogP ≤ 51.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234821
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18237603
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18299403
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
3-(2-aminopropanoylamino)-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18234046
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700424
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18237990
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18749960
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 67885918
2-[[2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19422912
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237789

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid?
The IUPAC name of (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid (CID 142241169) is (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid.
What is the SMILES notation for (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid?
The canonical SMILES for (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid is CCCC(=O)O.CSCC[C@H](NC(=O)C(C)N)C(=O)NC(C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid?
The InChIKey is SIDFCJBYBPLMAS-FRIQVVSRSA-N. The full InChI is InChI=1S/C31H49N5O9S.C4H8O2/c1-17(2)26(36-30(43)22(13-14-46-5)34-28(41)19(4)32)24(37)15-18(3)27(40)33-21(11-12-25(38)39)29(42)35-23(31(44)45)16-20-9-7-6-8-10-20;1-2-3-4(5)6/h6-10,17-19,21-24,26,37H,11-16,32H2,1-5H3,(H,33,40)(H,34,41)(H,35,42)(H,36,43)(H,38,39)(H,44,45);2-3H2,1H3,(H,5,6)/t18-,19?,21+,22+,23+,24+,26?;/m1./s1.
What are the key properties of (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid?
(4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid has a molecular weight of 755.93 g/mol, XLogP of 1.13, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2R,4S)-5-[[(2S)-2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxy-2,6-dimethylheptanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid;butanoic acid is sourced from PubChem (CID 142241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).