2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid

C57H81N19O19S6 — CID 172932368

IUPAC2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESC/C(=N\[N+](=O)[O-])NCCCC(N)C(=O)O.C/C(=N\[N+](=O)[O-])NCCCC(NC(=O)C(N)CS)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(C(N)=S)cc1)C(=O)O.NC(=S)c1ccc(OC=O)cc1
InChIInChI=1S/C17H20N4O4S3.C15H21N5O4S.C10H19N5O5S.C8H7NO2S.C7H14N4O4/c1-19-16(18)20-8-2-3-12(15(22)23)21-17(24)25-11-6-4-10(5-7-11)13-9-14(26)28-27-13;1-18-14(17)19-8-2-3-11(13(21)22)20-15(23)24-10-6-4-9(5-7-10)12(16)25;1-6(14-15(19)20)12-4-2-3-8(10(17)18)13-9(16)7(11)5-21;9-8(12)6-1-3-7(4-2-6)11-5-10;1-5(10-11(14)15)9-4-2-3-6(8)7(12)13/h4-7,9,12H,2-3,8H2,1H3,(H,21,24)(H,22,23)(H3,18,19,20);4-7,11H,2-3,8H2,1H3,(H2,16,25)(H,20,23)(H,21,22)(H3,17,18,19);7-8,21H,2-5,11H2,1H3,(H,12,14)(H,13,16)(H,17,18);1-5H,(H2,9,12);6H,2-4,8H2,1H3,(H,9,10)(H,12,13)
InChIKeyJRSDYOXQTYEYII-UHFFFAOYSA-N
MW1528.79 g/mol
LogP2.27
Rot. Bonds34

About 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid

2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid (PubChem CID 172932368) has the molecular formula C57H81N19O19S6 and a molecular weight of 1528.79 g/mol. Its IUPAC name is 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
PubChem CID172932368
Molecular FormulaC57H81N19O19S6
Molecular Weight1528.79 g/mol
Exact Mass1527.43
IUPAC Name2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
SMILESC/C(=N\[N+](=O)[O-])NCCCC(N)C(=O)O.C/C(=N\[N+](=O)[O-])NCCCC(NC(=O)C(N)CS)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(C(N)=S)cc1)C(=O)O.NC(=S)c1ccc(OC=O)cc1
InChIInChI=1S/C17H20N4O4S3.C15H21N5O4S.C10H19N5O5S.C8H7NO2S.C7H14N4O4/c1-19-16(18)20-8-2-3-12(15(22)23)21-17(24)25-11-6-4-10(5-7-11)13-9-14(26)28-27-13;1-18-14(17)19-8-2-3-11(13(21)22)20-15(23)24-10-6-4-9(5-7-10)12(16)25;1-6(14-15(19)20)12-4-2-3-8(10(17)18)13-9(16)7(11)5-21;9-8(12)6-1-3-7(4-2-6)11-5-10;1-5(10-11(14)15)9-4-2-3-6(8)7(12)13/h4-7,9,12H,2-3,8H2,1H3,(H,21,24)(H,22,23)(H3,18,19,20);4-7,11H,2-3,8H2,1H3,(H2,16,25)(H,20,23)(H,21,22)(H3,17,18,19);7-8,21H,2-5,11H2,1H3,(H,12,14)(H,13,16)(H,17,18);1-5H,(H2,9,12);6H,2-4,8H2,1H3,(H,9,10)(H,12,13)
InChIKeyJRSDYOXQTYEYII-UHFFFAOYSA-N
XLogP2.27
TPSA621.22 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.79
LogP ≤ 52.27
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid with MolForge

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Related Compounds

5-[(N'-nitrocarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid
CID 173055406
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
(2S)-2-amino-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoic acid
CID 135409365
4-amino-5-[[1-[[1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 89358993
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576
2-amino-6-(diaminomethylideneamino)-N-[(2R)-1-phenylpropan-2-yl]hexanamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(E)-N'-nitrocarbamimidoyl]amino]hexanoic acid;(2R)-1-phenylpropan-2-amine
CID 172937462
benzyl (2S)-2-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-4-methylpentanoate;methane;sulfane
CID 157231787
5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
CID 143731183
[4-[(2S)-2-amino-3-(aminomethylamino)-3-oxopropyl]phenyl] N-[(4S)-4-amino-5-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentyl]carbamate
CID 130232764
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
CID 173193466
(2R)-3-(4-acetyloxyphenyl)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 95048822

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The IUPAC name of 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid (CID 172932368) is 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid.
What is the SMILES notation for 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The canonical SMILES for 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid is C/C(=N\[N+](=O)[O-])NCCCC(N)C(=O)O.C/C(=N\[N+](=O)[O-])NCCCC(NC(=O)C(N)CS)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(-c2cc(=S)ss2)cc1)C(=O)O.C/N=C(\N)NCCCC(NC(=O)Oc1ccc(C(N)=S)cc1)C(=O)O.NC(=S)c1ccc(OC=O)cc1.
What is the InChIKey of 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
The InChIKey is JRSDYOXQTYEYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S3.C15H21N5O4S.C10H19N5O5S.C8H7NO2S.C7H14N4O4/c1-19-16(18)20-8-2-3-12(15(22)23)21-17(24)25-11-6-4-10(5-7-11)13-9-14(26)28-27-13;1-18-14(17)19-8-2-3-11(13(21)22)20-15(23)24-10-6-4-9(5-7-10)12(16)25;1-6(14-15(19)20)12-4-2-3-8(10(17)18)13-9(16)7(11)5-21;9-8(12)6-1-3-7(4-2-6)11-5-10;1-5(10-11(14)15)9-4-2-3-6(8)7(12)13/h4-7,9,12H,2-3,8H2,1H3,(H,21,24)(H,22,23)(H3,18,19,20);4-7,11H,2-3,8H2,1H3,(H2,16,25)(H,20,23)(H,21,22)(H3,17,18,19);7-8,21H,2-5,11H2,1H3,(H,12,14)(H,13,16)(H,17,18);1-5H,(H2,9,12);6H,2-4,8H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid?
2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid has a molecular weight of 1528.79 g/mol, XLogP of 2.27, 34 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[(E)-C-methyl-N-nitrocarbonimidoyl]amino]pentanoic acid;2-[(4-carbamothioylphenoxy)carbonylamino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid;(4-carbamothioylphenyl) formate;5-[(N'-methylcarbamimidoyl)amino]-2-[[4-(5-sulfanylidenedithiol-3-yl)phenoxy]carbonylamino]pentanoic acid is sourced from PubChem (CID 172932368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).