[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate

C32H48N2O10 — CID 10031812

💊View drug profile → butobendine
IUPAC[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1
InChIKeyZKSIPEYIAHUPNM-ZEQRLZLVSA-N
MW620.74 g/mol
LogP4.17
Rot. Bonds19

About [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate

[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate (PubChem CID 10031812) has the molecular formula C32H48N2O10 and a molecular weight of 620.74 g/mol. Its IUPAC name is [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate
PubChem CID10031812
Molecular FormulaC32H48N2O10
Molecular Weight620.74 g/mol
Exact Mass620.33
IUPAC Name[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1
InChIKeyZKSIPEYIAHUPNM-ZEQRLZLVSA-N
XLogP4.17
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate (CID 10031812) is [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate is CC[C@@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ZKSIPEYIAHUPNM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1.
What are the key properties of [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate?
[(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate has a molecular weight of 620.74 g/mol, XLogP of 4.17, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[methyl-[2-[methyl-[(2S)-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]amino]ethyl]amino]butyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 10031812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).