octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)

C60H127N35O16 — CID 173055307

IUPACoctakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/8C6H14N4O2.3C4H5N/c8*7-4(5(11)12)2-1-3-10-6(8)9;3*1-2-4-5-3-1/h8*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*1-5H/t8*4-;;;/m00000000.../s1
InChIKeyIIRYAXCWYRSEKD-BFJSEBOXSA-N
MW1594.90 g/mol
LogP-9.34
Rot. Bonds40

About octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)

octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole) (PubChem CID 173055307) has the molecular formula C60H127N35O16 and a molecular weight of 1594.90 g/mol. Its IUPAC name is octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole).

Molecular Properties

Compound Nameoctakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)
PubChem CID173055307
Molecular FormulaC60H127N35O16
Molecular Weight1594.90 g/mol
Exact Mass1594.02
IUPAC Nameoctakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)
SMILESNC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/8C6H14N4O2.3C4H5N/c8*7-4(5(11)12)2-1-3-10-6(8)9;3*1-2-4-5-3-1/h8*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*1-5H/t8*4-;;;/m00000000.../s1
InChIKeyIIRYAXCWYRSEKD-BFJSEBOXSA-N
XLogP-9.34
TPSA1069.13 Ų
H-Bond Donors35
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001594.90
LogP ≤ 5-9.34
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1024

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

potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
CID 174862078
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115

Frequently Asked Questions

What is the IUPAC name of octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)?
The IUPAC name of octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole) (CID 173055307) is octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole).
What is the SMILES notation for octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)?
The canonical SMILES for octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole) is NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1.
What is the InChIKey of octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)?
The InChIKey is IIRYAXCWYRSEKD-BFJSEBOXSA-N. The full InChI is InChI=1S/8C6H14N4O2.3C4H5N/c8*7-4(5(11)12)2-1-3-10-6(8)9;3*1-2-4-5-3-1/h8*4H,1-3,7H2,(H,11,12)(H4,8,9,10);3*1-5H/t8*4-;;;/m00000000.../s1.
What are the key properties of octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole)?
octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole) has a molecular weight of 1594.90 g/mol, XLogP of -9.34, 40 rotatable bonds, 35 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris(1H-pyrrole) is sourced from PubChem (CID 173055307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).