1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C16H24N6O4S — CID 22888583

IUPAC1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C16H24N6O4S/c1-9(23)22-8-10(24)7-12(22)14(26)21-11(3-2-4-20-16(17)18)13(25)15-19-5-6-27-15/h5-6,10-12,24H,2-4,7-8H2,1H3,(H,21,26)(H4,17,18,20)
InChIKeyFOGVEVTZPZCRAO-UHFFFAOYSA-N
MW396.47 g/mol
LogP-1.15
Rot. Bonds8

About 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 22888583) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID22888583
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C16H24N6O4S/c1-9(23)22-8-10(24)7-12(22)14(26)21-11(3-2-4-20-16(17)18)13(25)15-19-5-6-27-15/h5-6,10-12,24H,2-4,7-8H2,1H3,(H,21,26)(H4,17,18,20)
InChIKeyFOGVEVTZPZCRAO-UHFFFAOYSA-N
XLogP-1.15
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 69042765
actinium;(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidin-1-ide-2-carboxamide
CID 59916037
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 157192019
(3R,8aS)-N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-6-benzyl-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-c]pyrimidine-3-carboxamide
CID 147495584
2-[(1-acetyl-4-hydroxypyrrolidine-2-carbonyl)amino]-5-aminopentanoic acid
CID 69045484
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
CID 59883673
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide
CID 54559165
(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-amino-N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 155450786
2-[4-(4-chlorophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]acetamide
CID 10099218
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 175670496
2-[3-[benzylsulfonyl(methyl)amino]-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-methylpropanamide
CID 59977444
N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1-methylpyridin-1-ium-4-yl)propanamide
CID 59961588

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 22888583) is 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is FOGVEVTZPZCRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4S/c1-9(23)22-8-10(24)7-12(22)14(26)21-11(3-2-4-20-16(17)18)13(25)15-19-5-6-27-15/h5-6,10-12,24H,2-4,7-8H2,1H3,(H,21,26)(H4,17,18,20).
What are the key properties of 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 396.47 g/mol, XLogP of -1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 22888583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).