(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid

C24H40N2O8S4 — CID 135321994

IUPAC(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)N[C@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O8S4/c1-35-13-9-19(23(31)32)25-21(29)15-17(27)7-3-5-11-37-38-12-6-4-8-18(28)16-22(30)26-20(24(33)34)10-14-36-2/h3-4,7-8,17-20,27-28H,5-6,9-16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/b7-3+,8-4+/t17?,18?,19-,20-/m1/s1
InChIKeyHWVCFSFZGGJHAN-PMNFDRKVSA-N
MW612.86 g/mol
LogP2.41
Rot. Bonds23

About (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 135321994) has the molecular formula C24H40N2O8S4 and a molecular weight of 612.86 g/mol. Its IUPAC name is (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID135321994
Molecular FormulaC24H40N2O8S4
Molecular Weight612.86 g/mol
Exact Mass612.17
IUPAC Name(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)N[C@H](CCSC)C(=O)O)C(=O)O
InChIInChI=1S/C24H40N2O8S4/c1-35-13-9-19(23(31)32)25-21(29)15-17(27)7-3-5-11-37-38-12-6-4-8-18(28)16-22(30)26-20(24(33)34)10-14-36-2/h3-4,7-8,17-20,27-28H,5-6,9-16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/b7-3+,8-4+/t17?,18?,19-,20-/m1/s1
InChIKeyHWVCFSFZGGJHAN-PMNFDRKVSA-N
XLogP2.41
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
CID 170846631
CID 170846631
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
CID 131851039
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2R)-2-[3-(aminomethyl)pentanoylamino]-4-methylsulfanylbutanoic acid
CID 104909167
2-[(4-amino-3-methoxybutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 103155376
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid (CID 135321994) is (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)CC(O)/C=C/CCSSCC/C=C/C(O)CC(=O)N[C@H](CCSC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HWVCFSFZGGJHAN-PMNFDRKVSA-N. The full InChI is InChI=1S/C24H40N2O8S4/c1-35-13-9-19(23(31)32)25-21(29)15-17(27)7-3-5-11-37-38-12-6-4-8-18(28)16-22(30)26-20(24(33)34)10-14-36-2/h3-4,7-8,17-20,27-28H,5-6,9-16H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/b7-3+,8-4+/t17?,18?,19-,20-/m1/s1.
What are the key properties of (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 612.86 g/mol, XLogP of 2.41, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-7-[[(E)-7-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-hydroxy-7-oxohept-3-enyl]disulfanyl]-3-hydroxyhept-4-enoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 135321994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).