tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate

C35H45N7O6S — CID 22866125

IUPACtert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-n3nnn(CCCC4CCCC4)c3=O)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C35H45N7O6S/c1-35(2,3)48-34(45)40(25-32(43)28-11-6-21-36-24-28)23-20-27-12-14-29(15-13-27)37-49(46,47)31-18-16-30(17-19-31)42-33(44)41(38-39-42)22-7-10-26-8-4-5-9-26/h6,11-19,21,24,26,32,37,43H,4-5,7-10,20,22-23,25H2,1-3H3/t32-/m0/s1
InChIKeySTTSTIVOYIPZBH-YTTGMZPUSA-N
MW691.86 g/mol
LogP5.11
Rot. Bonds14

About tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate

tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (PubChem CID 22866125) has the molecular formula C35H45N7O6S and a molecular weight of 691.86 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
PubChem CID22866125
Molecular FormulaC35H45N7O6S
Molecular Weight691.86 g/mol
Exact Mass691.32
IUPAC Nametert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-n3nnn(CCCC4CCCC4)c3=O)cc2)cc1)C[C@H](O)c1cccnc1
InChIInChI=1S/C35H45N7O6S/c1-35(2,3)48-34(45)40(25-32(43)28-11-6-21-36-24-28)23-20-27-12-14-29(15-13-27)37-49(46,47)31-18-16-30(17-19-31)42-33(44)41(38-39-42)22-7-10-26-8-4-5-9-26/h6,11-19,21,24,26,32,37,43H,4-5,7-10,20,22-23,25H2,1-3H3/t32-/m0/s1
InChIKeySTTSTIVOYIPZBH-YTTGMZPUSA-N
XLogP5.11
TPSA161.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate (CID 22866125) is tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NS(=O)(=O)c2ccc(-n3nnn(CCCC4CCCC4)c3=O)cc2)cc1)C[C@H](O)c1cccnc1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
The InChIKey is STTSTIVOYIPZBH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N7O6S/c1-35(2,3)48-34(45)40(25-32(43)28-11-6-21-36-24-28)23-20-27-12-14-29(15-13-27)37-49(46,47)31-18-16-30(17-19-31)42-33(44)41(38-39-42)22-7-10-26-8-4-5-9-26/h6,11-19,21,24,26,32,37,43H,4-5,7-10,20,22-23,25H2,1-3H3/t32-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate?
tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate has a molecular weight of 691.86 g/mol, XLogP of 5.11, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[4-[4-(3-cyclopentylpropyl)-5-oxotetrazol-1-yl]phenyl]sulfonylamino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 22866125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).