tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

C28H34FN5O7S — CID 71148114

IUPACtert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C28H34FN5O7S/c1-28(2,3)41-27(37)34-42(38,39)31-17-5-4-10-23(33-26(36)40-18-19-12-14-21(29)15-13-19)25(35)32-22-11-6-8-20-9-7-16-30-24(20)22/h6-9,11-16,23,31H,4-5,10,17-18H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t23-/m0/s1
InChIKeyPTYUSQAADBWOBE-QHCPKHFHSA-N
MW603.67 g/mol
LogP4.14
Rot. Bonds12

About tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate

tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (PubChem CID 71148114) has the molecular formula C28H34FN5O7S and a molecular weight of 603.67 g/mol. Its IUPAC name is tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
PubChem CID71148114
Molecular FormulaC28H34FN5O7S
Molecular Weight603.67 g/mol
Exact Mass603.22
IUPAC Nametert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C28H34FN5O7S/c1-28(2,3)41-27(37)34-42(38,39)31-17-5-4-10-23(33-26(36)40-18-19-12-14-21(29)15-13-19)25(35)32-22-11-6-8-20-9-7-16-30-24(20)22/h6-9,11-16,23,31H,4-5,10,17-18H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t23-/m0/s1
InChIKeyPTYUSQAADBWOBE-QHCPKHFHSA-N
XLogP4.14
TPSA164.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.67
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[(5S)-5-(benzylcarbamoylamino)-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 69407277
8-[[(2S)-2-[(4-fluorophenyl)methoxycarbonylamino]-6-(sulfinoamino)hexanoyl]amino]quinoline
CID 71148112
tert-butyl N-[[5-[(3,4-dimethoxyphenyl)sulfonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate
CID 59028858
butyl N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 69446621
benzyl N-[1-[(6-methoxyquinolin-8-yl)amino]-1-oxo-6-(sulfamoylamino)hexan-2-yl]carbamate
CID 74430725
benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 11953063
N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]quinoline-8-carboxamide
CID 59028912
N-[1-oxo-1-(quinolin-8-ylamino)-6-(sulfamoylamino)hexan-2-yl]-1-benzofuran-2-carboxamide
CID 69451737
methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
CID 59028983
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671
(2S)-2-[[hydroxy(phenylmethoxy)methyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoic acid
CID 143593043
cyclohexa-1,5-dien-1-ylmethyl N-[(2R)-6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-1-oxo-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 143299225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate (CID 71148114) is tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccc(F)cc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
The InChIKey is PTYUSQAADBWOBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34FN5O7S/c1-28(2,3)41-27(37)34-42(38,39)31-17-5-4-10-23(33-26(36)40-18-19-12-14-21(29)15-13-19)25(35)32-22-11-6-8-20-9-7-16-30-24(20)22/h6-9,11-16,23,31H,4-5,10,17-18H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t23-/m0/s1.
What are the key properties of tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate?
tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate has a molecular weight of 603.67 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5S)-5-[(4-fluorophenyl)methoxycarbonylamino]-6-oxo-6-(quinolin-8-ylamino)hexyl]sulfamoyl]carbamate is sourced from PubChem (CID 71148114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).