N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide

C24H37N3O6 — CID 40778219

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H37N3O6/c1-4-16(5-2)24(31)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-8-6-7-9-18(17)32-3/h6-9,16,19-20,22-23,29-30H,4-5,10-15H2,1-3H3,(H,25,31)/t19-,20+,22-,23+/m0/s1
InChIKeyNHYLSIGQACCJLN-PABCKOPISA-N
MW463.58 g/mol
LogP0.78
Rot. Bonds9

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide (PubChem CID 40778219) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
PubChem CID40778219
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H37N3O6/c1-4-16(5-2)24(31)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-8-6-7-9-18(17)32-3/h6-9,16,19-20,22-23,29-30H,4-5,10-15H2,1-3H3,(H,25,31)/t19-,20+,22-,23+/m0/s1
InChIKeyNHYLSIGQACCJLN-PABCKOPISA-N
XLogP0.78
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide (CID 40778219) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide is CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccc3OC)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
The InChIKey is NHYLSIGQACCJLN-PABCKOPISA-N. The full InChI is InChI=1S/C24H37N3O6/c1-4-16(5-2)24(31)25-15-20-23(30)22(29)19(33-20)14-21(28)27-12-10-26(11-13-27)17-8-6-7-9-18(17)32-3/h6-9,16,19-20,22-23,29-30H,4-5,10-15H2,1-3H3,(H,25,31)/t19-,20+,22-,23+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide has a molecular weight of 463.58 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-2-ethylbutanamide is sourced from PubChem (CID 40778219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).