[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid

C28H37N3O5S3 — CID 175290773

IUPAC[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)Cc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C28H37N3O5S3/c1-28(2,3)31(27(33)34)25(15-7-8-16-29-39(35,36)21-22-11-5-4-6-12-22)26(32)30(19-23-13-9-17-37-23)20-24-14-10-18-38-24/h4-6,9-14,17-18,25,29H,7-8,15-16,19-21H2,1-3H3,(H,33,34)
InChIKeySSNWIWUREXTKRI-UHFFFAOYSA-N
MW591.82 g/mol
LogP5.78
Rot. Bonds14

About [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid

[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid (PubChem CID 175290773) has the molecular formula C28H37N3O5S3 and a molecular weight of 591.82 g/mol. Its IUPAC name is [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid
PubChem CID175290773
Molecular FormulaC28H37N3O5S3
Molecular Weight591.82 g/mol
Exact Mass591.19
IUPAC Name[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)Cc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C28H37N3O5S3/c1-28(2,3)31(27(33)34)25(15-7-8-16-29-39(35,36)21-22-11-5-4-6-12-22)26(32)30(19-23-13-9-17-37-23)20-24-14-10-18-38-24/h4-6,9-14,17-18,25,29H,7-8,15-16,19-21H2,1-3H3,(H,33,34)
InChIKeySSNWIWUREXTKRI-UHFFFAOYSA-N
XLogP5.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.82
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid
CID 175377998
(2S)-2-[benzenesulfonyl(ethenyl)amino]-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 152783987
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
CID 140616755
tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
CID 123909548
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
N-benzyl-2-[tert-butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060276
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
N-benzyl-3-[(4-methylphenyl)methylsulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 5167232
N-benzyl-2-[tert-butyl(2-phenylethenylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913172
N-octadecyl-1-phenylmethanesulfonamide
CID 139636949
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-tert-butyl-2-fluorobenzamide
CID 1059513

Frequently Asked Questions

What is the IUPAC name of [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid (CID 175290773) is [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)Cc1ccccc1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid?
The InChIKey is SSNWIWUREXTKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5S3/c1-28(2,3)31(27(33)34)25(15-7-8-16-29-39(35,36)21-22-11-5-4-6-12-22)26(32)30(19-23-13-9-17-37-23)20-24-14-10-18-38-24/h4-6,9-14,17-18,25,29H,7-8,15-16,19-21H2,1-3H3,(H,33,34).
What are the key properties of [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid?
[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid has a molecular weight of 591.82 g/mol, XLogP of 5.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 175290773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).