(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid

C18H30N4O5S — CID 54757800

IUPAC(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C18H30N4O5S/c1-11(18(26)27)20-16(24)14(7-4-5-9-19-12(2)28)21-17(25)15-8-6-10-22(15)13(3)23/h11,14-15H,4-10H2,1-3H3,(H,19,28)(H,20,24)(H,21,25)(H,26,27)/t11-,14-,15-/m0/s1
InChIKeyATYSAEXKVPIQEL-CQDKDKBSSA-N
MW414.53 g/mol
LogP0.18
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid (PubChem CID 54757800) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
PubChem CID54757800
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C18H30N4O5S/c1-11(18(26)27)20-16(24)14(7-4-5-9-19-12(2)28)21-17(25)15-8-6-10-22(15)13(3)23/h11,14-15H,4-10H2,1-3H3,(H,19,28)(H,20,24)(H,21,25)(H,26,27)/t11-,14-,15-/m0/s1
InChIKeyATYSAEXKVPIQEL-CQDKDKBSSA-N
XLogP0.18
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid (CID 54757800) is (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The InChIKey is ATYSAEXKVPIQEL-CQDKDKBSSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-11(18(26)27)20-16(24)14(7-4-5-9-19-12(2)28)21-17(25)15-8-6-10-22(15)13(3)23/h11,14-15H,4-10H2,1-3H3,(H,19,28)(H,20,24)(H,21,25)(H,26,27)/t11-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid has a molecular weight of 414.53 g/mol, XLogP of 0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-6-(ethanethioylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 54757800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).