(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C26H40N6O11S2 — CID 73348639

IUPAC(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C26H40N6O11S2/c1-42-21(35)7-5-19(33)28-13-15(27)23(37)30-16(9-11-44-3)24(38)31-17(10-12-45-4)25(39)32-18(26(40)41)14-29-20(34)6-8-22(36)43-2/h5-8,15-18H,9-14,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,37)(H,31,38)(H,32,39)(H,40,41)/b7-5+,8-6+/t15-,16+,17+,18-/m0/s1
InChIKeyVSUSASFWJXJECO-JJGGVMSSSA-N
MW676.77 g/mol
LogP-2.95
Rot. Bonds21

About (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 73348639) has the molecular formula C26H40N6O11S2 and a molecular weight of 676.77 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID73348639
Molecular FormulaC26H40N6O11S2
Molecular Weight676.77 g/mol
Exact Mass676.22
IUPAC Name(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C26H40N6O11S2/c1-42-21(35)7-5-19(33)28-13-15(27)23(37)30-16(9-11-44-3)24(38)31-17(10-12-45-4)25(39)32-18(26(40)41)14-29-20(34)6-8-22(36)43-2/h5-8,15-18H,9-14,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,37)(H,31,38)(H,32,39)(H,40,41)/b7-5+,8-6+/t15-,16+,17+,18-/m0/s1
InChIKeyVSUSASFWJXJECO-JJGGVMSSSA-N
XLogP-2.95
TPSA261.42 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73353204
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
CID 14878395
methyl (E)-4-[[(2S)-3-amino-2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 162669655
methyl (E)-4-[[(2S)-3-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 162663542
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18224029
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251382
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263900
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 73348639) is (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](CCSC)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is VSUSASFWJXJECO-JJGGVMSSSA-N. The full InChI is InChI=1S/C26H40N6O11S2/c1-42-21(35)7-5-19(33)28-13-15(27)23(37)30-16(9-11-44-3)24(38)31-17(10-12-45-4)25(39)32-18(26(40)41)14-29-20(34)6-8-22(36)43-2/h5-8,15-18H,9-14,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,37)(H,31,38)(H,32,39)(H,40,41)/b7-5+,8-6+/t15-,16+,17+,18-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 676.77 g/mol, XLogP of -2.95, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 73348639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).