tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

C35H46N4O6S — CID 123219537

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)C1(c2ccc(CN(Cc3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C35H46N4O6S/c1-25(2)35(18-19-35)27-16-14-26(15-17-27)22-38(46(42,43)29-12-10-20-36-21-29)23-28-11-9-13-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h9-17,20-21,25H,18-19,22-24H2,1-8H3
InChIKeyXDEVSPKARCVCHE-UHFFFAOYSA-N
MW650.84 g/mol
LogP6.64
Rot. Bonds11

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 123219537) has the molecular formula C35H46N4O6S and a molecular weight of 650.84 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID123219537
Molecular FormulaC35H46N4O6S
Molecular Weight650.84 g/mol
Exact Mass650.31
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC(C)C1(c2ccc(CN(Cc3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C35H46N4O6S/c1-25(2)35(18-19-35)27-16-14-26(15-17-27)22-38(46(42,43)29-12-10-20-36-21-29)23-28-11-9-13-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h9-17,20-21,25H,18-19,22-24H2,1-8H3
InChIKeyXDEVSPKARCVCHE-UHFFFAOYSA-N
XLogP6.64
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.84
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (CID 123219537) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is CC(C)C1(c2ccc(CN(Cc3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3cccnc3)cc2)CC1.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is XDEVSPKARCVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O6S/c1-25(2)35(18-19-35)27-16-14-26(15-17-27)22-38(46(42,43)29-12-10-20-36-21-29)23-28-11-9-13-30(37-28)39(32(41)45-34(6,7)8)24-31(40)44-33(3,4)5/h9-17,20-21,25H,18-19,22-24H2,1-8H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 650.84 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 123219537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).