(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid

C33H46N6O8 — CID 155121975

IUPAC(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(=O)[C@@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(C)C
InChIInChI=1S/C33H46N6O8/c1-6-27(40)19(4)36-32(46)25(16-22-12-9-11-21-10-7-8-13-23(21)22)39-31(45)24(14-15-29(42)43)37-33(47)26(17-28(34)41)38-30(44)20(5)35-18(2)3/h7-13,18-20,24-26,35H,6,14-17H2,1-5H3,(H2,34,41)(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,42,43)/t19-,20-,24+,25+,26+/m1/s1
InChIKeyVSGZSXFVMUCFJA-ZZQRXJRJSA-N
MW654.77 g/mol
LogP0.45
Rot. Bonds19

About (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155121975) has the molecular formula C33H46N6O8 and a molecular weight of 654.77 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
PubChem CID155121975
Molecular FormulaC33H46N6O8
Molecular Weight654.77 g/mol
Exact Mass654.34
IUPAC Name(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(=O)[C@@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(C)C
InChIInChI=1S/C33H46N6O8/c1-6-27(40)19(4)36-32(46)25(16-22-12-9-11-21-10-7-8-13-23(21)22)39-31(45)24(14-15-29(42)43)37-33(47)26(17-28(34)41)38-30(44)20(5)35-18(2)3/h7-13,18-20,24-26,35H,6,14-17H2,1-5H3,(H2,34,41)(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,42,43)/t19-,20-,24+,25+,26+/m1/s1
InChIKeyVSGZSXFVMUCFJA-ZZQRXJRJSA-N
XLogP0.45
TPSA225.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 156533791
(2R)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 10374171
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 54385817
5-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoic acid
CID 22704775
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoate
CID 14211515
(4R,7S)-9-amino-7-[[(2R)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S,5R)-5-benzyl-1-carboxy-6-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3,3-dimethyl-1-oxo-1-[[(2R)-3-oxo-1-sulfanylbutan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3,6-dioxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl]-6,9-dioxononanoic acid
CID 159269184
4-amino-5-[[1-[[5-amino-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262595
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883
(4S)-5-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 70078110
(3S)-3-methyl-4-[[(2S)-5-naphthalen-1-yl-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 162097900
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid (CID 155121975) is (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid is CCC(=O)[C@@H](C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC(C)C.
What is the InChIKey of (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is VSGZSXFVMUCFJA-ZZQRXJRJSA-N. The full InChI is InChI=1S/C33H46N6O8/c1-6-27(40)19(4)36-32(46)25(16-22-12-9-11-21-10-7-8-13-23(21)22)39-31(45)24(14-15-29(42)43)37-33(47)26(17-28(34)41)38-30(44)20(5)35-18(2)3/h7-13,18-20,24-26,35H,6,14-17H2,1-5H3,(H2,34,41)(H,36,46)(H,37,47)(H,38,44)(H,39,45)(H,42,43)/t19-,20-,24+,25+,26+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 654.77 g/mol, XLogP of 0.45, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-4-amino-4-oxo-2-[[(2R)-2-(propan-2-ylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-3-naphthalen-1-yl-1-oxo-1-[[(2R)-3-oxopentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155121975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).