[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate

C23H34N2O4S2 — CID 67704645

IUPAC[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4S2/c1-6-7-10-18(24(5)21(26)29-23(2,3)4)17-28-22(27)25(15-19-11-8-13-30-19)16-20-12-9-14-31-20/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3/t18-/m0/s1
InChIKeyIXHUUWTWUPCDJE-SFHVURJKSA-N
MW466.67 g/mol
LogP6.37
Rot. Bonds10

About [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate

[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate (PubChem CID 67704645) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
PubChem CID67704645
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Name[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate
SMILESCCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34N2O4S2/c1-6-7-10-18(24(5)21(26)29-23(2,3)4)17-28-22(27)25(15-19-11-8-13-30-19)16-20-12-9-14-31-20/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3/t18-/m0/s1
InChIKeyIXHUUWTWUPCDJE-SFHVURJKSA-N
XLogP6.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate?
The IUPAC name of [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate (CID 67704645) is [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate is CCCC[C@@H](COC(=O)N(Cc1cccs1)Cc1cccs1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate?
The InChIKey is IXHUUWTWUPCDJE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N2O4S2/c1-6-7-10-18(24(5)21(26)29-23(2,3)4)17-28-22(27)25(15-19-11-8-13-30-19)16-20-12-9-14-31-20/h8-9,11-14,18H,6-7,10,15-17H2,1-5H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate?
[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate has a molecular weight of 466.67 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] N,N-bis(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 67704645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).