tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate

C32H42N4O3S — CID 175245904

IUPACtert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(CN)cc2)c1CSc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H42N4O3S/c1-20-26(19-40-24-14-12-23(13-15-24)29(34)37)28(22-10-8-21(17-33)9-11-22)25(27(36-20)16-31(2,3)4)18-35-30(38)39-32(5,6)7/h8-15H,16-19,33H2,1-7H3,(H2,34,37)(H,35,38)
InChIKeyFVWHNDLRYQOQLY-UHFFFAOYSA-N
MW562.78 g/mol
LogP6.52
Rot. Bonds9

About tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 175245904) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate
PubChem CID175245904
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Nametert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate
SMILESCc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(CN)cc2)c1CSc1ccc(C(N)=O)cc1
InChIInChI=1S/C32H42N4O3S/c1-20-26(19-40-24-14-12-23(13-15-24)29(34)37)28(22-10-8-21(17-33)9-11-22)25(27(36-20)16-31(2,3)4)18-35-30(38)39-32(5,6)7/h8-15H,16-19,33H2,1-7H3,(H2,34,37)(H,35,38)
InChIKeyFVWHNDLRYQOQLY-UHFFFAOYSA-N
XLogP6.52
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)-3-pyridinyl]methyl]carbamate
CID 91014485
tert-butyl N-[[5-[[4-(2-amino-2-oxoethyl)phenoxy]methyl]-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methyl]carbamate
CID 91570286
[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448861
2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetic acid
CID 174512567
methyl 2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetate
CID 174497530
4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
CID 174497542
[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] prop-2-enoate
CID 174512322
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
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424
methyl 2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate
CID 69448811
[2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68919596
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate (CID 175245904) is tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate is Cc1nc(CC(C)(C)C)c(CNC(=O)OC(C)(C)C)c(-c2ccc(CN)cc2)c1CSc1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is FVWHNDLRYQOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-20-26(19-40-24-14-12-23(13-15-24)29(34)37)28(22-10-8-21(17-33)9-11-22)25(27(36-20)16-31(2,3)4)18-35-30(38)39-32(5,6)7/h8-15H,16-19,33H2,1-7H3,(H2,34,37)(H,35,38).
What are the key properties of tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 562.78 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(aminomethyl)phenyl]-5-[(4-carbamoylphenyl)sulfanylmethyl]-2-(2,2-dimethylpropyl)-6-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 175245904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).