4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide

C14H25N7O3S — CID 173483459

IUPAC4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide
SMILESCC(=O)[C@H](CCn1cc(CCCC(N)=O)nn1)NC(=O)[C@H](CS)NN
InChIInChI=1S/C14H25N7O3S/c1-9(22)11(17-14(24)12(8-25)18-16)5-6-21-7-10(19-20-21)3-2-4-13(15)23/h7,11-12,18,25H,2-6,8,16H2,1H3,(H2,15,23)(H,17,24)/t11-,12-/m0/s1
InChIKeyFPDUUSIQWJICMK-RYUDHWBXSA-N
MW371.47 g/mol
LogP-1.69
Rot. Bonds12

About 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide

4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide (PubChem CID 173483459) has the molecular formula C14H25N7O3S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide.

Molecular Properties

Compound Name4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide
PubChem CID173483459
Molecular FormulaC14H25N7O3S
Molecular Weight371.47 g/mol
Exact Mass371.17
IUPAC Name4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide
SMILESCC(=O)[C@H](CCn1cc(CCCC(N)=O)nn1)NC(=O)[C@H](CS)NN
InChIInChI=1S/C14H25N7O3S/c1-9(22)11(17-14(24)12(8-25)18-16)5-6-21-7-10(19-20-21)3-2-4-13(15)23/h7,11-12,18,25H,2-6,8,16H2,1H3,(H2,15,23)(H,17,24)/t11-,12-/m0/s1
InChIKeyFPDUUSIQWJICMK-RYUDHWBXSA-N
XLogP-1.69
TPSA158.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 5-1.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
3-[2-[4-(3-aminopropyl)triazol-1-yl]ethylsulfonyl]propanamide
CID 106221658
4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide
CID 165055245
3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
CID 142398716
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
CID 157381511
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide?
The IUPAC name of 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide (CID 173483459) is 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide.
What is the SMILES notation for 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide?
The canonical SMILES for 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide is CC(=O)[C@H](CCn1cc(CCCC(N)=O)nn1)NC(=O)[C@H](CS)NN.
What is the InChIKey of 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide?
The InChIKey is FPDUUSIQWJICMK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H25N7O3S/c1-9(22)11(17-14(24)12(8-25)18-16)5-6-21-7-10(19-20-21)3-2-4-13(15)23/h7,11-12,18,25H,2-6,8,16H2,1H3,(H2,15,23)(H,17,24)/t11-,12-/m0/s1.
What are the key properties of 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide?
4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide has a molecular weight of 371.47 g/mol, XLogP of -1.69, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3S)-3-[[(2R)-2-hydrazinyl-3-sulfanylpropanoyl]amino]-4-oxopentyl]triazol-4-yl]butanamide is sourced from PubChem (CID 173483459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).