(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C25H40N6O11S2 — CID 177034050

IUPAC(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C(C)C
InChIInChI=1S/C25H40N6O11S2/c1-12(2)18(33)8-26-22(39)14(4-6-20(35)36)30-25(42)17(11-44)29-19(34)9-27-23(40)16(10-43)31-24(41)15(28-13(3)32)5-7-21(37)38/h12,14-17,43-44H,4-11H2,1-3H3,(H,26,39)(H,27,40)(H,28,32)(H,29,34)(H,30,42)(H,31,41)(H,35,36)(H,37,38)/t14-,15-,16-,17-/m0/s1
InChIKeyFFXIITQQNDLOFW-QAETUUGQSA-N
MW664.76 g/mol
LogP-3.01
Rot. Bonds21

About (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177034050) has the molecular formula C25H40N6O11S2 and a molecular weight of 664.76 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID177034050
Molecular FormulaC25H40N6O11S2
Molecular Weight664.76 g/mol
Exact Mass664.22
IUPAC Name(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C(C)C
InChIInChI=1S/C25H40N6O11S2/c1-12(2)18(33)8-26-22(39)14(4-6-20(35)36)30-25(42)17(11-44)29-19(34)9-27-23(40)16(10-43)31-24(41)15(28-13(3)32)5-7-21(37)38/h12,14-17,43-44H,4-11H2,1-3H3,(H,26,39)(H,27,40)(H,28,32)(H,29,34)(H,30,42)(H,31,41)(H,35,36)(H,37,38)/t14-,15-,16-,17-/m0/s1
InChIKeyFFXIITQQNDLOFW-QAETUUGQSA-N
XLogP-3.01
TPSA266.27 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 5-3.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101261258
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101429498
4-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]propanoylamino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18689559
(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25063243
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18312382
N-ethyl-2-(methylamino)acetamide;4-[(2-formamidoacetyl)amino]-5-[(3-methyl-2-oxobutyl)amino]-5-oxopentanoic acid;methanethiol
CID 177034069
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15088312
(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 44814949
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
4-[[2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]acetyl]amino]pentanoic acid
CID 146213659
(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 177034050) is (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)C(C)C.
What is the InChIKey of (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FFXIITQQNDLOFW-QAETUUGQSA-N. The full InChI is InChI=1S/C25H40N6O11S2/c1-12(2)18(33)8-26-22(39)14(4-6-20(35)36)30-25(42)17(11-44)29-19(34)9-27-23(40)16(10-43)31-24(41)15(28-13(3)32)5-7-21(37)38/h12,14-17,43-44H,4-11H2,1-3H3,(H,26,39)(H,27,40)(H,28,32)(H,29,34)(H,30,42)(H,31,41)(H,35,36)(H,37,38)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 664.76 g/mol, XLogP of -3.01, 21 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177034050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).