2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid

C29H42N6O8S — CID 11308160

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C23H28N2O6S.C6H14N4O2/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29;7-4(5(11)12)2-1-3-10-6(8)9/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t22-;/m0./s1
InChIKeyDFWLHHWLPZBKKO-FTBISJDPSA-N
MW634.76 g/mol
LogP1.97
Rot. Bonds17

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (PubChem CID 11308160) has the molecular formula C29H42N6O8S and a molecular weight of 634.76 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
PubChem CID11308160
Molecular FormulaC29H42N6O8S
Molecular Weight634.76 g/mol
Exact Mass634.28
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C23H28N2O6S.C6H14N4O2/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29;7-4(5(11)12)2-1-3-10-6(8)9/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t22-;/m0./s1
InChIKeyDFWLHHWLPZBKKO-FTBISJDPSA-N
XLogP1.97
TPSA234.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (CID 11308160) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The InChIKey is DFWLHHWLPZBKKO-FTBISJDPSA-N. The full InChI is InChI=1S/C23H28N2O6S.C6H14N4O2/c1-3-30-22(23(26)27)15-17-5-7-19(8-6-17)24-12-4-13-25-14-11-18-16-20(9-10-21(18)25)31-32(2,28)29;7-4(5(11)12)2-1-3-10-6(8)9/h5-11,14,16,22,24H,3-4,12-13,15H2,1-2H3,(H,26,27);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t22-;/m0./s1.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid has a molecular weight of 634.76 g/mol, XLogP of 1.97, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-ethoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 11308160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).