[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

C53H100N16O20S — CID 173293164

IUPAC[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@H](C)O.CC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H]2CCCN2)cc1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C20H30N6O5.C10H20N2O4.C9H18N2O4.C6H14N4O2.C5H11NO2S.C3H7NO3/c21-14(3-1-10-26-20(23)24)17(27)30-13-7-5-12(6-8-13)11-15(22)18(28)31-19(29)16-4-2-9-25-16;1-5(2)4-7(11)9(14)16-10(15)8(12)6(3)13;1-4(2)6(10)9(14)15-5(3)7(11)8(12)13;7-4(5(11)12)2-1-3-10-6(8)9;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h5-8,14-16,25H,1-4,9-11,21-22H2,(H4,23,24,26);5-8,13H,4,11-12H2,1-3H3;4-7H,10-11H2,1-3H3,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t14-,15-,16-;6-,7+,8+;5-,6+,7+;2*4-;2-/m011000/s1
InChIKeySETAKDGBMBNDNK-YCOPKMCSSA-N
MW1313.54 g/mol
LogP-5.89
Rot. Bonds31

About [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (PubChem CID 173293164) has the molecular formula C53H100N16O20S and a molecular weight of 1313.54 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
PubChem CID173293164
Molecular FormulaC53H100N16O20S
Molecular Weight1313.54 g/mol
Exact Mass1312.70
IUPAC Name[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@H](C)O.CC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H]2CCCN2)cc1.N[C@@H](CO)C(=O)O
InChIInChI=1S/C20H30N6O5.C10H20N2O4.C9H18N2O4.C6H14N4O2.C5H11NO2S.C3H7NO3/c21-14(3-1-10-26-20(23)24)17(27)30-13-7-5-12(6-8-13)11-15(22)18(28)31-19(29)16-4-2-9-25-16;1-5(2)4-7(11)9(14)16-10(15)8(12)6(3)13;1-4(2)6(10)9(14)15-5(3)7(11)8(12)13;7-4(5(11)12)2-1-3-10-6(8)9;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h5-8,14-16,25H,1-4,9-11,21-22H2,(H4,23,24,26);5-8,13H,4,11-12H2,1-3H3;4-7H,10-11H2,1-3H3,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t14-,15-,16-;6-,7+,8+;5-,6+,7+;2*4-;2-/m011000/s1
InChIKeySETAKDGBMBNDNK-YCOPKMCSSA-N
XLogP-5.89
TPSA704.01 Ų
H-Bond Donors20
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.54
LogP ≤ 5-5.89
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S,3R)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl]oxybutanoic acid
CID 57132538
2-aminoacetic acid;(2S,3R)-2-amino-3-[(2S)-2-amino-4-methylpentanoyl]oxybutanoic acid;[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-pyrrolidine-2-carboxylate;(2R)-2-amino-3-sulfanylpropanoic acid
CID 173000941
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175518486
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);bis((2S)-2-amino-3-methylbutanoic acid);hexakis((2S)-2-amino-4-methylpentanoic acid);(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174778549
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-amino-3-phenylpropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 20707860
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175227843
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
2-aminoacetic acid;(2-aminoacetyl) (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 173130795
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-methylbutanoic acid;2-amino-4-methylpentanoic acid
CID 174891048
(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-pyrrolidine-2-carbonyl]oxypropanoyl]oxyphenyl]propanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 173226679
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-methylbutanoic acid;2-amino-3-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 174047828
(2S)-2-amino-3-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxypropanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;(2S)-2,6-diaminohexanoic acid
CID 118113563

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The IUPAC name of [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (CID 173293164) is [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.
What is the SMILES notation for [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The canonical SMILES for [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is CC(C)C[C@H](N)C(=O)OC(=O)[C@@H](N)[C@@H](C)O.CC(C)[C@H](N)C(=O)O[C@H](C)[C@H](N)C(=O)O.CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H]2CCCN2)cc1.N[C@@H](CO)C(=O)O.
What is the InChIKey of [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The InChIKey is SETAKDGBMBNDNK-YCOPKMCSSA-N. The full InChI is InChI=1S/C20H30N6O5.C10H20N2O4.C9H18N2O4.C6H14N4O2.C5H11NO2S.C3H7NO3/c21-14(3-1-10-26-20(23)24)17(27)30-13-7-5-12(6-8-13)11-15(22)18(28)31-19(29)16-4-2-9-25-16;1-5(2)4-7(11)9(14)16-10(15)8(12)6(3)13;1-4(2)6(10)9(14)15-5(3)7(11)8(12)13;7-4(5(11)12)2-1-3-10-6(8)9;1-9-3-2-4(6)5(7)8;4-2(1-5)3(6)7/h5-8,14-16,25H,1-4,9-11,21-22H2,(H4,23,24,26);5-8,13H,4,11-12H2,1-3H3;4-7H,10-11H2,1-3H3,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10);4H,2-3,6H2,1H3,(H,7,8);2,5H,1,4H2,(H,6,7)/t14-,15-,16-;6-,7+,8+;5-,6+,7+;2*4-;2-/m011000/s1.
What are the key properties of [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
[(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid has a molecular weight of 1313.54 g/mol, XLogP of -5.89, 31 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxyphenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate;(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2-amino-4-methylpentanoate;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173293164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).