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

C39H46F3N5O7S — CID 10533281

IUPACtert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCc1cccc(CN(CCN(CCCO)C(=O)OC(C)(C)C)Cc2cccc(CN(Cc3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C39H46F3N5O7S/c1-29-11-7-12-30(23-29)25-44(20-21-45(19-10-22-48)37(49)54-38(2,3)4)27-33-15-9-16-34(43-33)28-46(26-31-13-8-14-32(24-31)39(40,41)42)55(52,53)36-18-6-5-17-35(36)47(50)51/h5-9,11-18,23-24,48H,10,19-22,25-28H2,1-4H3
InChIKeyYELSZBSHFWVIKS-UHFFFAOYSA-N
MW785.89 g/mol
LogP7.33
Rot. Bonds17

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

tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (PubChem CID 10533281) has the molecular formula C39H46F3N5O7S and a molecular weight of 785.89 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
PubChem CID10533281
Molecular FormulaC39H46F3N5O7S
Molecular Weight785.89 g/mol
Exact Mass785.31
IUPAC Nametert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate
SMILESCc1cccc(CN(CCN(CCCO)C(=O)OC(C)(C)C)Cc2cccc(CN(Cc3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C39H46F3N5O7S/c1-29-11-7-12-30(23-29)25-44(20-21-45(19-10-22-48)37(49)54-38(2,3)4)27-33-15-9-16-34(43-33)28-46(26-31-13-8-14-32(24-31)39(40,41)42)55(52,53)36-18-6-5-17-35(36)47(50)51/h5-9,11-18,23-24,48H,10,19-22,25-28H2,1-4H3
InChIKeyYELSZBSHFWVIKS-UHFFFAOYSA-N
XLogP7.33
TPSA146.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.89
LogP ≤ 57.33
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-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate (CID 10533281) is tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is Cc1cccc(CN(CCN(CCCO)C(=O)OC(C)(C)C)Cc2cccc(CN(Cc3cccc(C(F)(F)F)c3)S(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
The InChIKey is YELSZBSHFWVIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3N5O7S/c1-29-11-7-12-30(23-29)25-44(20-21-45(19-10-22-48)37(49)54-38(2,3)4)27-33-15-9-16-34(43-33)28-46(26-31-13-8-14-32(24-31)39(40,41)42)55(52,53)36-18-6-5-17-35(36)47(50)51/h5-9,11-18,23-24,48H,10,19-22,25-28H2,1-4H3.
What are the key properties of tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate?
tert-butyl N-(3-hydroxypropyl)-N-[2-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate has a molecular weight of 785.89 g/mol, XLogP of 7.33, 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-[(3-methylphenyl)methyl-[[6-[[(2-nitrophenyl)sulfonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 10533281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).