5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid

C12H20N4O5 — CID 168692755

IUPAC5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
SMILESCOC(=O)C1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C12H20N4O5/c1-21-11(20)7-5-9(17)16(6-7)8(10(18)19)3-2-4-15-12(13)14/h7-8H,2-6H2,1H3,(H,18,19)(H4,13,14,15)
InChIKeySNMYZUGVYHAQFW-UHFFFAOYSA-N
MW300.32 g/mol
LogP-1.49
Rot. Bonds7

About 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid

5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid (PubChem CID 168692755) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
PubChem CID168692755
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
SMILESCOC(=O)C1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C12H20N4O5/c1-21-11(20)7-5-9(17)16(6-7)8(10(18)19)3-2-4-15-12(13)14/h7-8H,2-6H2,1H3,(H,18,19)(H4,13,14,15)
InChIKeySNMYZUGVYHAQFW-UHFFFAOYSA-N
XLogP-1.49
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanedioic acid
CID 168692750
5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707813
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204231
(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674989
(2S)-3-cyclopropyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692820
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
(2S)-3-cyclohexyl-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692821
(2S)-3-(4-hydroxyphenyl)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168692841
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid (CID 168692755) is 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid is COC(=O)C1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is SNMYZUGVYHAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-21-11(20)7-5-9(17)16(6-7)8(10(18)19)3-2-4-15-12(13)14/h7-8H,2-6H2,1H3,(H,18,19)(H4,13,14,15).
What are the key properties of 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid?
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 300.32 g/mol, XLogP of -1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 168692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).