methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate

C18H27N3O5S — CID 147412339

IUPACmethyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate
SMILESCOC(=O)C(CSC(=O)[C@@H](CC(=O)CCN)Cc1cncn1C)CC(C)=O
InChIInChI=1S/C18H27N3O5S/c1-12(22)6-14(17(24)26-3)10-27-18(25)13(8-16(23)4-5-19)7-15-9-20-11-21(15)2/h9,11,13-14H,4-8,10,19H2,1-3H3/t13-,14?/m1/s1
InChIKeyDQVRPSTTWWLLPG-KWCCSABGSA-N
MW397.50 g/mol
LogP0.91
Rot. Bonds12

About methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate

methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate (PubChem CID 147412339) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate
PubChem CID147412339
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Namemethyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate
SMILESCOC(=O)C(CSC(=O)[C@@H](CC(=O)CCN)Cc1cncn1C)CC(C)=O
InChIInChI=1S/C18H27N3O5S/c1-12(22)6-14(17(24)26-3)10-27-18(25)13(8-16(23)4-5-19)7-15-9-20-11-21(15)2/h9,11,13-14H,4-8,10,19H2,1-3H3/t13-,14?/m1/s1
InChIKeyDQVRPSTTWWLLPG-KWCCSABGSA-N
XLogP0.91
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate?
The IUPAC name of methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate (CID 147412339) is methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate.
What is the SMILES notation for methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate?
The canonical SMILES for methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate is COC(=O)C(CSC(=O)[C@@H](CC(=O)CCN)Cc1cncn1C)CC(C)=O.
What is the InChIKey of methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate?
The InChIKey is DQVRPSTTWWLLPG-KWCCSABGSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-12(22)6-14(17(24)26-3)10-27-18(25)13(8-16(23)4-5-19)7-15-9-20-11-21(15)2/h9,11,13-14H,4-8,10,19H2,1-3H3/t13-,14?/m1/s1.
What are the key properties of methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate?
methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate has a molecular weight of 397.50 g/mol, XLogP of 0.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanoyl]sulfanylmethyl]-4-oxopentanoate is sourced from PubChem (CID 147412339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).