(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide

C14H23N5O3S — CID 46882421

IUPAC(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS)C(N)=O
InChIInChI=1S/C14H23N5O3S/c1-8(2)3-10(13(15)21)19-14(22)11(18-12(20)6-23)4-9-5-16-7-17-9/h5,7-8,10-11,23H,3-4,6H2,1-2H3,(H2,15,21)(H,16,17)(H,18,20)(H,19,22)/t10-,11-/m0/s1
InChIKeySNJJXEIMHAVJDR-QWRGUYRKSA-N
MW341.44 g/mol
LogP-0.62
Rot. Bonds9

About (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 46882421) has the molecular formula C14H23N5O3S and a molecular weight of 341.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
PubChem CID46882421
Molecular FormulaC14H23N5O3S
Molecular Weight341.44 g/mol
Exact Mass341.15
IUPAC Name(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS)C(N)=O
InChIInChI=1S/C14H23N5O3S/c1-8(2)3-10(13(15)21)19-14(22)11(18-12(20)6-23)4-9-5-16-7-17-9/h5,7-8,10-11,23H,3-4,6H2,1-2H3,(H2,15,21)(H,16,17)(H,18,20)(H,19,22)/t10-,11-/m0/s1
InChIKeySNJJXEIMHAVJDR-QWRGUYRKSA-N
XLogP-0.62
TPSA129.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18486505
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 129136747
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18257883
2-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18487896
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 22705823
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826265
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18235965
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 22655474
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131
2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18484917
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide (CID 46882421) is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CS)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide?
The InChIKey is SNJJXEIMHAVJDR-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23N5O3S/c1-8(2)3-10(13(15)21)19-14(22)11(18-12(20)6-23)4-9-5-16-7-17-9/h5,7-8,10-11,23H,3-4,6H2,1-2H3,(H2,15,21)(H,16,17)(H,18,20)(H,19,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 341.44 g/mol, XLogP of -0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 46882421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).