tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate

C39H43F6N5O7S — CID 10819316

IUPACtert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C39H43F6N5O7S/c1-37(2,3)57-36(52)48(18-9-21-51)20-19-47(24-28-10-6-12-30(22-28)38(40,41)42)26-32-14-8-15-33(46-32)27-49(25-29-11-7-13-31(23-29)39(43,44)45)58(55,56)35-17-5-4-16-34(35)50(53)54/h4-8,10-17,22-23,51H,9,18-21,24-27H2,1-3H3
InChIKeyPJAUETJOEFQYPE-UHFFFAOYSA-N
MW839.86 g/mol
LogP8.04
Rot. Bonds17

About tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate

tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate (PubChem CID 10819316) has the molecular formula C39H43F6N5O7S and a molecular weight of 839.86 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate
PubChem CID10819316
Molecular FormulaC39H43F6N5O7S
Molecular Weight839.86 g/mol
Exact Mass839.28
IUPAC Nametert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C39H43F6N5O7S/c1-37(2,3)57-36(52)48(18-9-21-51)20-19-47(24-28-10-6-12-30(22-28)38(40,41)42)26-32-14-8-15-33(46-32)27-49(25-29-11-7-13-31(23-29)39(43,44)45)58(55,56)35-17-5-4-16-34(35)50(53)54/h4-8,10-17,22-23,51H,9,18-21,24-27H2,1-3H3
InChIKeyPJAUETJOEFQYPE-UHFFFAOYSA-N
XLogP8.04
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.86
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate (CID 10819316) is tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCCO)CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate?
The InChIKey is PJAUETJOEFQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F6N5O7S/c1-37(2,3)57-36(52)48(18-9-21-51)20-19-47(24-28-10-6-12-30(22-28)38(40,41)42)26-32-14-8-15-33(46-32)27-49(25-29-11-7-13-31(23-29)39(43,44)45)58(55,56)35-17-5-4-16-34(35)50(53)54/h4-8,10-17,22-23,51H,9,18-21,24-27H2,1-3H3.
What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate?
tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate has a molecular weight of 839.86 g/mol, XLogP of 8.04, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxypropyl)-N-[2-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10819316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).