[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium

C44H75N13O10+2 — CID 78224698

IUPAC[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium
SMILESNC(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C44H73N13O10/c45-18-2-1-10-27(46)36(60)51-28(11-3-19-49-44(47)48)38(62)53-21-5-13-30(53)40(64)55-23-7-15-32(55)42(66)57-25-9-17-34(57)43(67)56-24-8-16-33(56)41(65)54-22-6-14-31(54)39(63)52-20-4-12-29(52)37(61)50-26-35(58)59/h27-34,44,49H,1-26,45-48H2,(H,50,61)(H,51,60)(H,58,59)/p+2/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyBSZJZVZNJDNCSJ-LGYYRGKSSA-P
MW946.16 g/mol
LogP-4.79
Rot. Bonds20

About [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium

[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium (PubChem CID 78224698) has the molecular formula C44H75N13O10+2 and a molecular weight of 946.16 g/mol. Its IUPAC name is [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium
PubChem CID78224698
Molecular FormulaC44H75N13O10+2
Molecular Weight946.16 g/mol
Exact Mass945.57
IUPAC Name[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium
SMILESNC(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C44H73N13O10/c45-18-2-1-10-27(46)36(60)51-28(11-3-19-49-44(47)48)38(62)53-21-5-13-30(53)40(64)55-23-7-15-32(55)42(66)57-25-9-17-34(57)43(67)56-24-8-16-33(56)41(65)54-22-6-14-31(54)39(63)52-20-4-12-29(52)37(61)50-26-35(58)59/h27-34,44,49H,1-26,45-48H2,(H,50,61)(H,51,60)(H,58,59)/p+2/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyBSZJZVZNJDNCSJ-LGYYRGKSSA-P
XLogP-4.79
TPSA336.71 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.16
LogP ≤ 5-4.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium with MolForge

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Related Compounds

3-amino-4-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247190
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175974245
2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 25134557
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
[(5S)-5-[[(2S)-2-[[(2S)-2-azaniumyl-4-carboxybutanoyl]amino]propanoyl]amino]-6-[(2S)-2-formylpyrrolidin-1-yl]-6-oxohexyl]azanium
CID 137322706
2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 171380140
2-[[1-[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18255570
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18742189
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18746580
1-[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18237232

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium?
The IUPAC name of [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium (CID 78224698) is [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium.
What is the SMILES notation for [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium?
The canonical SMILES for [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium is NC(N)NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium?
The InChIKey is BSZJZVZNJDNCSJ-LGYYRGKSSA-P. The full InChI is InChI=1S/C44H73N13O10/c45-18-2-1-10-27(46)36(60)51-28(11-3-19-49-44(47)48)38(62)53-21-5-13-30(53)40(64)55-23-7-15-32(55)42(66)57-25-9-17-34(57)43(67)56-24-8-16-33(56)41(65)54-22-6-14-31(54)39(63)52-20-4-12-29(52)37(61)50-26-35(58)59/h27-34,44,49H,1-26,45-48H2,(H,50,61)(H,51,60)(H,58,59)/p+2/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium?
[(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium has a molecular weight of 946.16 g/mol, XLogP of -4.79, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-azaniumyl-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 78224698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).