tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate

C21H34N4O6S — CID 118707448

IUPACtert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate
SMILESCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H34N4O6S/c1-15(26)25-18(7-5-6-13-24-20(28)31-21(2,3)4)19(27)23-14-12-16-8-10-17(11-9-16)32(22,29)30/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30)
InChIKeyLCOPIDQZWOTGDV-UHFFFAOYSA-N
MW470.59 g/mol
LogP1.19
Rot. Bonds11

About tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate

tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate (PubChem CID 118707448) has the molecular formula C21H34N4O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate
PubChem CID118707448
Molecular FormulaC21H34N4O6S
Molecular Weight470.59 g/mol
Exact Mass470.22
IUPAC Nametert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate
SMILESCC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H34N4O6S/c1-15(26)25-18(7-5-6-13-24-20(28)31-21(2,3)4)19(27)23-14-12-16-8-10-17(11-9-16)32(22,29)30/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30)
InChIKeyLCOPIDQZWOTGDV-UHFFFAOYSA-N
XLogP1.19
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tos-lys(boc)-OH
CID 3013735
(2S)-6-(tert-butoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013762
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 36254880
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(3-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168275269
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
N-cyclopropyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 2560197
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005
4-ethyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2738684
Ethyl 4-(3-{4-[(isobutylamino)sulfonyl]phenyl}propanoyl)-1-piperazinecarboxylate
CID 2950527
2-Propyl-pentanoic acid [2-(4-sulfamoyl-phenyl)-ethyl]-amide
CID 11099458
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 10861539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate (CID 118707448) is tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate is CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate?
The InChIKey is LCOPIDQZWOTGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O6S/c1-15(26)25-18(7-5-6-13-24-20(28)31-21(2,3)4)19(27)23-14-12-16-8-10-17(11-9-16)32(22,29)30/h8-11,18H,5-7,12-14H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)(H2,22,29,30).
What are the key properties of tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate?
tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate has a molecular weight of 470.59 g/mol, XLogP of 1.19, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-acetamido-6-oxo-6-[2-(4-sulfamoylphenyl)ethylamino]hexyl]carbamate is sourced from PubChem (CID 118707448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).