tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate

C25H33N3O5S4 — CID 140616755

IUPACtert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1cccs1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C25H33N3O5S4/c1-25(2,3)33-24(30)27-21(11-4-5-13-26-37(31,32)22-12-8-16-36-22)23(29)28(17-19-9-6-14-34-19)18-20-10-7-15-35-20/h6-10,12,14-16,21,26H,4-5,11,13,17-18H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyBFAYOLYIUUTHBK-NRFANRHFSA-N
MW583.82 g/mol
LogP5.44
Rot. Bonds13

About tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate (PubChem CID 140616755) has the molecular formula C25H33N3O5S4 and a molecular weight of 583.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
PubChem CID140616755
Molecular FormulaC25H33N3O5S4
Molecular Weight583.82 g/mol
Exact Mass583.13
IUPAC Nametert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1cccs1)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C25H33N3O5S4/c1-25(2,3)33-24(30)27-21(11-4-5-13-26-37(31,32)22-12-8-16-36-22)23(29)28(17-19-9-6-14-34-19)18-20-10-7-15-35-20/h6-10,12,14-16,21,26H,4-5,11,13,17-18H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyBFAYOLYIUUTHBK-NRFANRHFSA-N
XLogP5.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.82
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
benzyl-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl]carbamic acid
CID 175290779
tert-butyl N-[2-(thiophen-2-ylsulfonylamino)ethyl]carbamate
CID 47454485
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
tert-butyl N-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamate
CID 67704750
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
[(5S)-6-[bis(pyridin-4-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113524
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate (CID 140616755) is tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1cccs1)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate?
The InChIKey is BFAYOLYIUUTHBK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O5S4/c1-25(2,3)33-24(30)27-21(11-4-5-13-26-37(31,32)22-12-8-16-36-22)23(29)28(17-19-9-6-14-34-19)18-20-10-7-15-35-20/h6-10,12,14-16,21,26H,4-5,11,13,17-18H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate has a molecular weight of 583.82 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 140616755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).