(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

C21H33N5O5S2 — CID 11954366

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,12+,13+;4-/m10/s1
InChIKeyOSKWTWSFSUAPKP-KQUFBQNASA-N
MW499.66 g/mol
LogP0.85
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (PubChem CID 11954366) has the molecular formula C21H33N5O5S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
PubChem CID11954366
Molecular FormulaC21H33N5O5S2
Molecular Weight499.66 g/mol
Exact Mass499.19
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,12+,13+;4-/m10/s1
InChIKeyOSKWTWSFSUAPKP-KQUFBQNASA-N
XLogP0.85
TPSA185.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 50.85
H-Bond Donors ≤ 56
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zofenoprilat
CID 3034048
(2S,4S)-4-(benzenesulfonyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103033
(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103035
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44270587
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 9949217
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 12849492
(2S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88129914
Zofenoprilat-d5
CID 3086142
Zofenoprilat (arginine)
CID 3086141
Zofenoprilat(1-)
CID 40466882
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 12849509
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2R)-3-benzoylsulfanyl-2-methylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 20846148

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid (CID 11954366) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is OSKWTWSFSUAPKP-KQUFBQNASA-N. The full InChI is InChI=1S/C15H19NO3S2.C6H14N4O2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11;7-4(5(11)12)2-1-3-10-6(8)9/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-,12+,13+;4-/m10/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 499.66 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11954366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).