2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)

C51H98N14O17 — CID 174884424

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
SMILESCC(C)CC(N)C(=O)O.NC(CO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C9H11NO2.C6H14N4O2.3C6H14N2O2.C6H13NO2.C3H7NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;3*7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;4-2(1-5)3(6)7/h2*1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2,5H,1,4H2,(H,6,7)
InChIKeyBZCQQKWSLBYWOA-UHFFFAOYSA-N
MW1179.43 g/mol
LogP-2.85
Rot. Bonds31

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid) (PubChem CID 174884424) has the molecular formula C51H98N14O17 and a molecular weight of 1179.43 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid).

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
PubChem CID174884424
Molecular FormulaC51H98N14O17
Molecular Weight1179.43 g/mol
Exact Mass1178.72
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)
SMILESCC(C)CC(N)C(=O)O.NC(CO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C9H11NO2.C6H14N4O2.3C6H14N2O2.C6H13NO2.C3H7NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;3*7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;4-2(1-5)3(6)7/h2*1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2,5H,1,4H2,(H,6,7)
InChIKeyBZCQQKWSLBYWOA-UHFFFAOYSA-N
XLogP-2.85
TPSA669.25 Ų
H-Bond Donors22
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.43
LogP ≤ 5-2.85
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1021

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'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2-aminopropanoic acid
CID 173280969
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
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
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid;bis(2,6-diaminohexanoic acid)
CID 175468651
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid) (CID 174884424) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid).
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid) is CC(C)CC(N)C(=O)O.NC(CO)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(Cc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)?
The InChIKey is BZCQQKWSLBYWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11NO2.C6H14N4O2.3C6H14N2O2.C6H13NO2.C3H7NO3/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;7-4(5(11)12)2-1-3-10-6(8)9;3*7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;4-2(1-5)3(6)7/h2*1-5,8H,6,10H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*5H,1-4,7-8H2,(H,9,10);4-5H,3,7H2,1-2H3,(H,8,9);2,5H,1,4H2,(H,6,7).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid)?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid) has a molecular weight of 1179.43 g/mol, XLogP of -2.85, 31 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-hydroxypropanoic acid;2-amino-4-methylpentanoic acid;bis(2-amino-3-phenylpropanoic acid);tris(2,6-diaminohexanoic acid) is sourced from PubChem (CID 174884424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).