2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)

C36H52N6O10 — CID 145453377

IUPAC2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.COc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C16H23N3O2.C4H6O6/c2*1-10(2)15(17)16(20)18-7-6-11-9-19-14-5-4-12(21-3)8-13(11)14;5-1(3(7)8)2(6)4(9)10/h2*4-5,8-10,15,19H,6-7,17H2,1-3H3,(H,18,20);1-2,5-6H,(H,7,8)(H,9,10)/t2*15-;/m00./s1
InChIKeyLMYXZTRXVFIGBY-ZFQYHYQMSA-N
MW728.84 g/mol
LogP-2.59
Rot. Bonds15

About 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)

2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium) (PubChem CID 145453377) has the molecular formula C36H52N6O10 and a molecular weight of 728.84 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium).

Molecular Properties

Compound Name2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)
PubChem CID145453377
Molecular FormulaC36H52N6O10
Molecular Weight728.84 g/mol
Exact Mass728.37
IUPAC Name2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.COc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C16H23N3O2.C4H6O6/c2*1-10(2)15(17)16(20)18-7-6-11-9-19-14-5-4-12(21-3)8-13(11)14;5-1(3(7)8)2(6)4(9)10/h2*4-5,8-10,15,19H,6-7,17H2,1-3H3,(H,18,20);1-2,5-6H,(H,7,8)(H,9,10)/t2*15-;/m00./s1
InChIKeyLMYXZTRXVFIGBY-ZFQYHYQMSA-N
XLogP-2.59
TPSA284.24 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 5-2.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)?
The IUPAC name of 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium) (CID 145453377) is 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium).
What is the SMILES notation for 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)?
The canonical SMILES for 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium) is COc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.COc1ccc2[nH]cc(CCNC(=O)[C@@H]([NH3+])C(C)C)c2c1.O=C([O-])C(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)?
The InChIKey is LMYXZTRXVFIGBY-ZFQYHYQMSA-N. The full InChI is InChI=1S/2C16H23N3O2.C4H6O6/c2*1-10(2)15(17)16(20)18-7-6-11-9-19-14-5-4-12(21-3)8-13(11)14;5-1(3(7)8)2(6)4(9)10/h2*4-5,8-10,15,19H,6-7,17H2,1-3H3,(H,18,20);1-2,5-6H,(H,7,8)(H,9,10)/t2*15-;/m00./s1.
What are the key properties of 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium)?
2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium) has a molecular weight of 728.84 g/mol, XLogP of -2.59, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioate;bis([(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]azanium) is sourced from PubChem (CID 145453377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).