tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate

C21H30N2O3S2 — CID 140616777

IUPACtert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H30N2O3S2/c1-5-6-11-18(22-20(25)26-21(2,3)4)19(24)23(14-16-9-7-12-27-16)15-17-10-8-13-28-17/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyZLQVKWFFYLUKJM-GOSISDBHSA-N
MW422.62 g/mol
LogP5.42
Rot. Bonds9

About tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate (PubChem CID 140616777) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
PubChem CID140616777
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Nametert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C21H30N2O3S2/c1-5-6-11-18(22-20(25)26-21(2,3)4)19(24)23(14-16-9-7-12-27-16)15-17-10-8-13-28-17/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,22,25)/t18-/m1/s1
InChIKeyZLQVKWFFYLUKJM-GOSISDBHSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
CID 140616755
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-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 67706548
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoic acid
CID 67871332
3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]butanoic acid
CID 118620773
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[pyridin-4-ylmethyl(thiophen-2-ylmethyl)amino]hexyl] N-benzylcarbamate
CID 123724731
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-[2-thiophen-2-ylethyl(thiophen-2-ylmethyl)amino]hexyl]carbamate
CID 123407482
[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino] (2R)-2-phenylpropanoate
CID 175290759
(3S)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]-3-(1,3,2-dioxazolidin-2-yl)propanoic acid
CID 142647780
benzyl N-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[methyl(thiophen-2-ylmethyl)amino]-6-oxohexyl]carbamate
CID 140616780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate (CID 140616777) is tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate is CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is ZLQVKWFFYLUKJM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-5-6-11-18(22-20(25)26-21(2,3)4)19(24)23(14-16-9-7-12-27-16)15-17-10-8-13-28-17/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3,(H,22,25)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 422.62 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 140616777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).