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

C28H40N6O8S — CID 11377076

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H26N2O6S.C6H14N4O2/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t21-;/m0./s1
InChIKeyGMGAUACAZBEIHP-BOXHHOBZSA-N
MW620.73 g/mol
LogP1.58
Rot. Bonds16

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (PubChem CID 11377076) has the molecular formula C28H40N6O8S and a molecular weight of 620.73 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
PubChem CID11377076
Molecular FormulaC28H40N6O8S
Molecular Weight620.73 g/mol
Exact Mass620.26
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C22H26N2O6S.C6H14N4O2/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t21-;/m0./s1
InChIKeyGMGAUACAZBEIHP-BOXHHOBZSA-N
XLogP1.58
TPSA234.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 51.58
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-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid (CID 11377076) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-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-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is CO[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-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
The InChIKey is GMGAUACAZBEIHP-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H26N2O6S.C6H14N4O2/c1-29-21(22(25)26)14-16-4-6-18(7-5-16)23-11-3-12-24-13-10-17-15-19(8-9-20(17)24)30-31(2,27)28;7-4(5(11)12)2-1-3-10-6(8)9/h4-10,13,15,21,23H,3,11-12,14H2,1-2H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t21-;/m0./s1.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid has a molecular weight of 620.73 g/mol, XLogP of 1.58, 16 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-methoxy-3-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoic acid is sourced from PubChem (CID 11377076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).