methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate

C31H48N4O6S — CID 155638345

IUPACmethyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCN)COCC2)c1
InChIInChI=1S/C31H48N4O6S/c1-26-5-3-8-29(33-26)23-35-11-15-39-19-18-38-14-10-34(22-27-6-4-7-28(21-27)31(36)37-2)12-16-40-24-30(41-17-13-35)25-42-20-9-32/h3-8,21,30H,9-20,22-25,32H2,1-2H3/t30-/m0/s1
InChIKeyGJFSKJUCJULJFA-PMERELPUSA-N
MW604.81 g/mol
LogP2.62
Rot. Bonds9

About methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate

methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate (PubChem CID 155638345) has the molecular formula C31H48N4O6S and a molecular weight of 604.81 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate
PubChem CID155638345
Molecular FormulaC31H48N4O6S
Molecular Weight604.81 g/mol
Exact Mass604.33
IUPAC Namemethyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCN)COCC2)c1
InChIInChI=1S/C31H48N4O6S/c1-26-5-3-8-29(33-26)23-35-11-15-39-19-18-38-14-10-34(22-27-6-4-7-28(21-27)31(36)37-2)12-16-40-24-30(41-17-13-35)25-42-20-9-32/h3-8,21,30H,9-20,22-25,32H2,1-2H3/t30-/m0/s1
InChIKeyGJFSKJUCJULJFA-PMERELPUSA-N
XLogP2.62
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate (CID 155638345) is methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCO[C@H](CSCCN)COCC2)c1.
What is the InChIKey of methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate?
The InChIKey is GJFSKJUCJULJFA-PMERELPUSA-N. The full InChI is InChI=1S/C31H48N4O6S/c1-26-5-3-8-29(33-26)23-35-11-15-39-19-18-38-14-10-34(22-27-6-4-7-28(21-27)31(36)37-2)12-16-40-24-30(41-17-13-35)25-42-20-9-32/h3-8,21,30H,9-20,22-25,32H2,1-2H3/t30-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate?
methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate has a molecular weight of 604.81 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(2-aminoethylsulfanylmethyl)-16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoate is sourced from PubChem (CID 155638345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).