(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid

C11H19ClN4O3 — CID 168506806

IUPAC(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C11H19ClN4O3/c12-5-7-4-9(17)16(6-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1
InChIKeyRABBLMVYZZXFTH-MQWKRIRWSA-N
MW290.75 g/mol
LogP-0.42
Rot. Bonds7

About (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 168506806) has the molecular formula C11H19ClN4O3 and a molecular weight of 290.75 g/mol. Its IUPAC name is (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID168506806
Molecular FormulaC11H19ClN4O3
Molecular Weight290.75 g/mol
Exact Mass290.11
IUPAC Name(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N1CC(CCl)CC1=O
InChIInChI=1S/C11H19ClN4O3/c12-5-7-4-9(17)16(6-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1
InChIKeyRABBLMVYZZXFTH-MQWKRIRWSA-N
XLogP-0.42
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674989
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707813
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]octanoic acid
CID 168506628
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204231
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-cyclopentylacetic acid
CID 168506710
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
CID 168506826
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(3-hydroxyphenyl)propanoic acid
CID 168506754
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid (CID 168506806) is (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N1CC(CCl)CC1=O.
What is the InChIKey of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is RABBLMVYZZXFTH-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19ClN4O3/c12-5-7-4-9(17)16(6-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 290.75 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 168506806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).