tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate

C35H46ClN5O8S — CID 67217052

IUPACtert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(Cl)c(Oc3ccnc(CN4CCCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H46ClN5O8S/c1-34(2,3)24-19-28(31(46-7)29(20-24)39-50(8,44)45)38-32(42)23-10-11-27(36)30(18-23)47-26-12-13-37-25(21-26)22-40-14-9-15-41(17-16-40)49-33(43)48-35(4,5)6/h10-13,18-21,39H,9,14-17,22H2,1-8H3,(H,38,42)
InChIKeyNLBFSVKLFJIIBP-UHFFFAOYSA-N
MW732.30 g/mol
LogP6.83
Rot. Bonds10

About tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate

tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate (PubChem CID 67217052) has the molecular formula C35H46ClN5O8S and a molecular weight of 732.30 g/mol. Its IUPAC name is tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate
PubChem CID67217052
Molecular FormulaC35H46ClN5O8S
Molecular Weight732.30 g/mol
Exact Mass731.28
IUPAC Nametert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate
SMILESCOc1c(NC(=O)c2ccc(Cl)c(Oc3ccnc(CN4CCCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C35H46ClN5O8S/c1-34(2,3)24-19-28(31(46-7)29(20-24)39-50(8,44)45)38-32(42)23-10-11-27(36)30(18-23)47-26-12-13-37-25(21-26)22-40-14-9-15-41(17-16-40)49-33(43)48-35(4,5)6/h10-13,18-21,39H,9,14-17,22H2,1-8H3,(H,38,42)
InChIKeyNLBFSVKLFJIIBP-UHFFFAOYSA-N
XLogP6.83
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.30
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate with MolForge

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Related Compounds

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate
CID 67217842
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate
CID 67217445
methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate
CID 67491703
tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
CID 87313919
[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-2-yl] methyl carbonate
CID 67217467
N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 87313743
tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 67491683
tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491319
tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 67491588
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2,2,2-trifluoro-N-[4-methyl-3-[[2-(piperazin-1-ylmethyl)-4-pyridinyl]oxy]phenyl]acetamide
CID 87420721

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate (CID 67217052) is tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate is COc1c(NC(=O)c2ccc(Cl)c(Oc3ccnc(CN4CCCN(OC(=O)OC(C)(C)C)CC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate?
The InChIKey is NLBFSVKLFJIIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O8S/c1-34(2,3)24-19-28(31(46-7)29(20-24)39-50(8,44)45)38-32(42)23-10-11-27(36)30(18-23)47-26-12-13-37-25(21-26)22-40-14-9-15-41(17-16-40)49-33(43)48-35(4,5)6/h10-13,18-21,39H,9,14-17,22H2,1-8H3,(H,38,42).
What are the key properties of tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate?
tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate has a molecular weight of 732.30 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]-2-pyridinyl]methyl]-1,4-diazepan-1-yl] carbonate is sourced from PubChem (CID 67217052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).