5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

C10H18N4O3S — CID 168707813

IUPAC5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C10H18N4O3S/c11-10(12)13-3-1-2-7(9(16)17)14-5-6(18)4-8(14)15/h6-7,18H,1-5H2,(H,16,17)(H4,11,12,13)
InChIKeyGBDNSZBJFWTOHA-UHFFFAOYSA-N
MW274.35 g/mol
LogP-0.98
Rot. Bonds6

About 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid

5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (PubChem CID 168707813) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
PubChem CID168707813
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N1CC(S)CC1=O
InChIInChI=1S/C10H18N4O3S/c11-10(12)13-3-1-2-7(9(16)17)14-5-6(18)4-8(14)15/h6-7,18H,1-5H2,(H,16,17)(H4,11,12,13)
InChIKeyGBDNSZBJFWTOHA-UHFFFAOYSA-N
XLogP-0.98
TPSA122.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674989
(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204231
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204232
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707905
(2R)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168666180
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944
tert-butyl (2R)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)butanoate
CID 168707725

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid (CID 168707813) is 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is NC(N)=NCCCC(C(=O)O)N1CC(S)CC1=O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
The InChIKey is GBDNSZBJFWTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c11-10(12)13-3-1-2-7(9(16)17)14-5-6(18)4-8(14)15/h6-7,18H,1-5H2,(H,16,17)(H4,11,12,13).
What are the key properties of 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid?
5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid has a molecular weight of 274.35 g/mol, XLogP of -0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 168707813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).