methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate

C33H42N4O5 — CID 174512494

IUPACmethyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(CN)cc2)c1
InChIInChI=1S/C33H42N4O5/c1-20(2)15-28-27(19-35-32(40)42-33(4,5)6)30(23-13-11-22(18-34)12-14-23)26(21(3)36-28)17-29(38)37-25-10-8-9-24(16-25)31(39)41-7/h8-14,16,20H,15,17-19,34H2,1-7H3,(H,35,40)(H,37,38)
InChIKeyQETYBSKLTCQZDI-UHFFFAOYSA-N
MW574.72 g/mol
LogP5.71
Rot. Bonds10

About methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate

methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate (PubChem CID 174512494) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
PubChem CID174512494
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Namemethyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(CN)cc2)c1
InChIInChI=1S/C33H42N4O5/c1-20(2)15-28-27(19-35-32(40)42-33(4,5)6)30(23-13-11-22(18-34)12-14-23)26(21(3)36-28)17-29(38)37-25-10-8-9-24(16-25)31(39)41-7/h8-14,16,20H,15,17-19,34H2,1-7H3,(H,35,40)(H,37,38)
InChIKeyQETYBSKLTCQZDI-UHFFFAOYSA-N
XLogP5.71
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
CID 174497530
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567
[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate
CID 174512322
methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
CID 69444826
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-6-ethyl-2-(2-methylpropyl)-3-pyridinyl]methyl]carbamate
CID 174553662
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
CID 68916260
methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
CID 174497374
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69444935
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate (CID 174512494) is methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cc2c(C)nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c2-c2ccc(CN)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate?
The InChIKey is QETYBSKLTCQZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-20(2)15-28-27(19-35-32(40)42-33(4,5)6)30(23-13-11-22(18-34)12-14-23)26(21(3)36-28)17-29(38)37-25-10-8-9-24(16-25)31(39)41-7/h8-14,16,20H,15,17-19,34H2,1-7H3,(H,35,40)(H,37,38).
What are the key properties of methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate?
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate has a molecular weight of 574.72 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 174512494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).