2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate

C17H31N3O8 — CID 70927214

IUPAC2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate
SMILESCCCN1CCN(CCOC(=O)CNC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C17H31N3O8/c1-2-3-19-4-6-20(7-5-19)8-9-27-11(21)10-18-16(25)15-13(23)12(22)14(24)17(26)28-15/h12-15,17,22-24,26H,2-10H2,1H3,(H,18,25)/t12-,13-,14+,15-,17+/m0/s1
InChIKeyCWHOHDGKDIAWAC-KSXIZUIISA-N
MW405.45 g/mol
LogP-3.53
Rot. Bonds8

About 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate

2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate (PubChem CID 70927214) has the molecular formula C17H31N3O8 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate
PubChem CID70927214
Molecular FormulaC17H31N3O8
Molecular Weight405.45 g/mol
Exact Mass405.21
IUPAC Name2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate
SMILESCCCN1CCN(CCOC(=O)CNC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C17H31N3O8/c1-2-3-19-4-6-20(7-5-19)8-9-27-11(21)10-18-16(25)15-13(23)12(22)14(24)17(26)28-15/h12-15,17,22-24,26H,2-10H2,1H3,(H,18,25)/t12-,13-,14+,15-,17+/m0/s1
InChIKeyCWHOHDGKDIAWAC-KSXIZUIISA-N
XLogP-3.53
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-3.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate?
The IUPAC name of 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate (CID 70927214) is 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate.
What is the SMILES notation for 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate?
The canonical SMILES for 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate is CCCN1CCN(CCOC(=O)CNC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate?
The InChIKey is CWHOHDGKDIAWAC-KSXIZUIISA-N. The full InChI is InChI=1S/C17H31N3O8/c1-2-3-19-4-6-20(7-5-19)8-9-27-11(21)10-18-16(25)15-13(23)12(22)14(24)17(26)28-15/h12-15,17,22-24,26H,2-10H2,1H3,(H,18,25)/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate?
2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate has a molecular weight of 405.45 g/mol, XLogP of -3.53, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylpiperazin-1-yl)ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carbonyl]amino]acetate is sourced from PubChem (CID 70927214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).