octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)

C156H356N80O52 — CID 173449428

IUPACoctadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[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.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.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
InChIInChI=1S/18C6H14N4O2.8C6H13NO2/c18*7-4(5(11)12)2-1-3-10-6(8)9;8*1-4(2)3-5(7)6(8)9/h18*4H,1-3,7H2,(H,11,12)(H4,8,9,10);8*4-5H,3,7H2,1-2H3,(H,8,9)/t18*4-;8*5-/m00000000000000000000000000/s1
InChIKeyTXRJAIAYKCVWCX-BDEWNONISA-N
MW4185.07 g/mol
LogP-24.31
Rot. Bonds114

About octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)

octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) (PubChem CID 173449428) has the molecular formula C156H356N80O52 and a molecular weight of 4185.07 g/mol. Its IUPAC name is octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid).

Molecular Properties

Compound Nameoctadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
PubChem CID173449428
Molecular FormulaC156H356N80O52
Molecular Weight4185.07 g/mol
Exact Mass4182.77
IUPAC Nameoctadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
SMILESCC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[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.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.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
InChIInChI=1S/18C6H14N4O2.8C6H13NO2/c18*7-4(5(11)12)2-1-3-10-6(8)9;8*1-4(2)3-5(7)6(8)9/h18*4H,1-3,7H2,(H,11,12)(H4,8,9,10);8*4-5H,3,7H2,1-2H3,(H,8,9)/t18*4-;8*5-/m00000000000000000000000000/s1
InChIKeyTXRJAIAYKCVWCX-BDEWNONISA-N
XLogP-24.31
TPSA2805.52 Ų
H-Bond Donors88
H-Bond Acceptors70
Rotatable Bonds114
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004185.07
LogP ≤ 5-24.31
H-Bond Donors ≤ 588
H-Bond Acceptors ≤ 1070

Analyze octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) with MolForge

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Related Compounds

bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid
CID 87962576
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
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
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(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
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)?
The IUPAC name of octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) (CID 173449428) is octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid).
What is the SMILES notation for octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)?
The canonical SMILES for octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) is CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[C@H](N)C(=O)O.CC(C)C[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.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.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.
What is the InChIKey of octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)?
The InChIKey is TXRJAIAYKCVWCX-BDEWNONISA-N. The full InChI is InChI=1S/18C6H14N4O2.8C6H13NO2/c18*7-4(5(11)12)2-1-3-10-6(8)9;8*1-4(2)3-5(7)6(8)9/h18*4H,1-3,7H2,(H,11,12)(H4,8,9,10);8*4-5H,3,7H2,1-2H3,(H,8,9)/t18*4-;8*5-/m00000000000000000000000000/s1.
What are the key properties of octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)?
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) has a molecular weight of 4185.07 g/mol, XLogP of -24.31, 114 rotatable bonds, 88 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid) is sourced from PubChem (CID 173449428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).