N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol

C35H73N3O19 — CID 171850534

IUPACN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol
SMILESCC(C)C(O)COCC(O)C(=O)O.CC1CC(CO)O1.CNCC(O)CO.O=CCCC(=O)NCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C18H36N2O10.C8H16O5.C5H10O2.C4H11NO2/c21-7-1-2-16(28)19-5-6-20(10-14(26)17(29)12(24)3-8-22)11-15(27)18(30)13(25)4-9-23;1-5(2)6(9)3-13-4-7(10)8(11)12;1-4-2-5(3-6)7-4;1-5-2-4(7)3-6/h7,12-15,17-18,22-27,29-30H,1-6,8-11H2,(H,19,28);5-7,9-10H,3-4H2,1-2H3,(H,11,12);4-6H,2-3H2,1H3;4-7H,2-3H2,1H3
InChIKeySECWVBGESPCFPY-UHFFFAOYSA-N
MW839.97 g/mol
LogP-6.51
Rot. Bonds28

About N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol

N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol (PubChem CID 171850534) has the molecular formula C35H73N3O19 and a molecular weight of 839.97 g/mol. Its IUPAC name is N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol.

Molecular Properties

Compound NameN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol
PubChem CID171850534
Molecular FormulaC35H73N3O19
Molecular Weight839.97 g/mol
Exact Mass839.48
IUPAC NameN-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol
SMILESCC(C)C(O)COCC(O)C(=O)O.CC1CC(CO)O1.CNCC(O)CO.O=CCCC(=O)NCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C18H36N2O10.C8H16O5.C5H10O2.C4H11NO2/c21-7-1-2-16(28)19-5-6-20(10-14(26)17(29)12(24)3-8-22)11-15(27)18(30)13(25)4-9-23;1-5(2)6(9)3-13-4-7(10)8(11)12;1-4-2-5(3-6)7-4;1-5-2-4(7)3-6/h7,12-15,17-18,22-27,29-30H,1-6,8-11H2,(H,19,28);5-7,9-10H,3-4H2,1-2H3,(H,11,12);4-6H,2-3H2,1H3;4-7H,2-3H2,1H3
InChIKeySECWVBGESPCFPY-UHFFFAOYSA-N
XLogP-6.51
TPSA380.19 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.97
LogP ≤ 5-6.51
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol?
The IUPAC name of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol (CID 171850534) is N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol.
What is the SMILES notation for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol?
The canonical SMILES for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol is CC(C)C(O)COCC(O)C(=O)O.CC1CC(CO)O1.CNCC(O)CO.O=CCCC(=O)NCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.
What is the InChIKey of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol?
The InChIKey is SECWVBGESPCFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O10.C8H16O5.C5H10O2.C4H11NO2/c21-7-1-2-16(28)19-5-6-20(10-14(26)17(29)12(24)3-8-22)11-15(27)18(30)13(25)4-9-23;1-5(2)6(9)3-13-4-7(10)8(11)12;1-4-2-5(3-6)7-4;1-5-2-4(7)3-6/h7,12-15,17-18,22-27,29-30H,1-6,8-11H2,(H,19,28);5-7,9-10H,3-4H2,1-2H3,(H,11,12);4-6H,2-3H2,1H3;4-7H,2-3H2,1H3.
What are the key properties of N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol?
N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol has a molecular weight of 839.97 g/mol, XLogP of -6.51, 28 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-4-oxobutanamide;2-hydroxy-3-(2-hydroxy-3-methylbutoxy)propanoic acid;3-(methylamino)propane-1,2-diol;(4-methyloxetan-2-yl)methanol is sourced from PubChem (CID 171850534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).