(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate

C34H52N4O16S4 — CID 158453701

About (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate

(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate (PubChem CID 158453701) has the molecular formula C34H52N4O16S4 and a molecular weight of 901.07 g/mol. Its IUPAC name is (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate.

Molecular Properties

• Compound Name: (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
• PubChem CID: 158453701
• Molecular Formula: C34H52N4O16S4
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.23
• IUPAC Name: (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate
• SMILES: CCC(=O)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)O)C(=O)O.CCC(=O)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C18H28N2O8S2.C16H24N2O8S2/c1-5-13(21)19-11(17(25)27-3)9-29-15(23)7-8-16(24)30-10-12(18(26)28-4)20-14(22)6-2;1-3-11(19)17-9(15(23)24)7-27-13(21)5-6-14(22)28-8-10(16(25)26)18-12(20)4-2/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,22);9-10H,3-8H2,1-2H3,(H,17,19)(H,18,20)(H,23,24)(H,25,26)/t11-,12-;9-,10-/m00/s1
• InChIKey: HEHSMWPNMLMTDU-UVGTYRCXSA-N
• XLogP: 0.67
• TPSA: 311.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate?

The IUPAC name of (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate (CID 158453701) is (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate.

What is the SMILES notation for (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate?

The canonical SMILES for (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate is CCC(=O)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)O)C(=O)O.CCC(=O)N[C@@H](CSC(=O)CCC(=O)SC[C@H](NC(=O)CC)C(=O)OC)C(=O)OC.

What is the InChIKey of (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate?

The InChIKey is HEHSMWPNMLMTDU-UVGTYRCXSA-N. The full InChI is InChI=1S/C18H28N2O8S2.C16H24N2O8S2/c1-5-13(21)19-11(17(25)27-3)9-29-15(23)7-8-16(24)30-10-12(18(26)28-4)20-14(22)6-2;1-3-11(19)17-9(15(23)24)7-27-13(21)5-6-14(22)28-8-10(16(25)26)18-12(20)4-2/h11-12H,5-10H2,1-4H3,(H,19,21)(H,20,22);9-10H,3-8H2,1-2H3,(H,17,19)(H,18,20)(H,23,24)(H,25,26)/t11-,12-;9-,10-/m00/s1.

What are the key properties of (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate?

(2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate has a molecular weight of 901.07 g/mol, XLogP of 0.67, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[(2R)-2-carboxy-2-(propanoylamino)ethyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoic acid;methyl (2R)-3-[4-[(2R)-3-methoxy-3-oxo-2-(propanoylamino)propyl]sulfanyl-4-oxobutanoyl]sulfanyl-2-(propanoylamino)propanoate is sourced from PubChem (CID 158453701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).