[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate

C18H25Cl2N5O3 — CID 57002924

IUPAC[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESNC(N)=NCCC[C@H](N)C(=O)OC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H25Cl2N5O3/c19-12-7-11(8-13(20)9-12)10-25-6-2-4-15(25)17(27)28-16(26)14(21)3-1-5-24-18(22)23/h7-9,14-15H,1-6,10,21H2,(H4,22,23,24)/t14-,15+/m0/s1
InChIKeyPUSCKTZNSMBZNG-LSDHHAIUSA-N
MW430.34 g/mol
LogP1.41
Rot. Bonds8

About [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 57002924) has the molecular formula C18H25Cl2N5O3 and a molecular weight of 430.34 g/mol. Its IUPAC name is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID57002924
Molecular FormulaC18H25Cl2N5O3
Molecular Weight430.34 g/mol
Exact Mass429.13
IUPAC Name[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESNC(N)=NCCC[C@H](N)C(=O)OC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H25Cl2N5O3/c19-12-7-11(8-13(20)9-12)10-25-6-2-4-15(25)17(27)28-16(26)14(21)3-1-5-24-18(22)23/h7-9,14-15H,1-6,10,21H2,(H4,22,23,24)/t14-,15+/m0/s1
InChIKeyPUSCKTZNSMBZNG-LSDHHAIUSA-N
XLogP1.41
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-amino-5-(diaminomethylideneamino)pentanoyl] cyclopropanecarboxylate
CID 174904347
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
1-[(3-chloro-5-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036514
1-[(2S)-2-aminopropyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 170365245
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-hexadecylpyrrolidine-2-carboxylic acid
CID 160629894
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
[3,5-di(docosoxy)phenyl]methyl (2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylate
CID 71527048
1-[(4-aminophenyl)methyl]pyrrolidine-2-carboxamide
CID 43212133
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 11001956
N-(diaminomethylidene)-1-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 54174342

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate (CID 57002924) is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate is NC(N)=NCCC[C@H](N)C(=O)OC(=O)[C@H]1CCCN1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is PUSCKTZNSMBZNG-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25Cl2N5O3/c19-12-7-11(8-13(20)9-12)10-25-6-2-4-15(25)17(27)28-16(26)14(21)3-1-5-24-18(22)23/h7-9,14-15H,1-6,10,21H2,(H4,22,23,24)/t14-,15+/m0/s1.
What are the key properties of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate?
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 430.34 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2R)-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57002924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).