S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate

C17H25N5O6S — CID 138664151

IUPACS-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate
SMILESCSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25N5O6S/c1-10(20-12(23)7-9-22-13(24)5-6-14(22)25)15(26)21-11(16(27)29-2)4-3-8-19-17(18)28/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,23)(H,21,26)(H3,18,19,28)/t10-,11-/m0/s1
InChIKeyWPVQTMULDUZBQJ-QWRGUYRKSA-N
MW427.48 g/mol
LogP-1.37
Rot. Bonds11

About S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate

S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate (PubChem CID 138664151) has the molecular formula C17H25N5O6S and a molecular weight of 427.48 g/mol. Its IUPAC name is S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate.

Molecular Properties

Compound NameS-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate
PubChem CID138664151
Molecular FormulaC17H25N5O6S
Molecular Weight427.48 g/mol
Exact Mass427.15
IUPAC NameS-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate
SMILESCSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C17H25N5O6S/c1-10(20-12(23)7-9-22-13(24)5-6-14(22)25)15(26)21-11(16(27)29-2)4-3-8-19-17(18)28/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,23)(H,21,26)(H3,18,19,28)/t10-,11-/m0/s1
InChIKeyWPVQTMULDUZBQJ-QWRGUYRKSA-N
XLogP-1.37
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate?
The IUPAC name of S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate (CID 138664151) is S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate.
What is the SMILES notation for S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate?
The canonical SMILES for S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate is CSC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate?
The InChIKey is WPVQTMULDUZBQJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C17H25N5O6S/c1-10(20-12(23)7-9-22-13(24)5-6-14(22)25)15(26)21-11(16(27)29-2)4-3-8-19-17(18)28/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,23)(H,21,26)(H3,18,19,28)/t10-,11-/m0/s1.
What are the key properties of S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate?
S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate has a molecular weight of 427.48 g/mol, XLogP of -1.37, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]pentanethioate is sourced from PubChem (CID 138664151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).