tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate

C21H35N3O5S — CID 86663472

IUPACtert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)sc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5S/c1-14-12-15(13-22-18(26)28-20(2,3)4)30-16(14)17(25)23(8)10-11-24(9)19(27)29-21(5,6)7/h12H,10-11,13H2,1-9H3,(H,22,26)
InChIKeyKEVVQHBDLGKGRQ-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate (PubChem CID 86663472) has the molecular formula C21H35N3O5S and a molecular weight of 441.59 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate
PubChem CID86663472
Molecular FormulaC21H35N3O5S
Molecular Weight441.59 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)sc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N3O5S/c1-14-12-15(13-22-18(26)28-20(2,3)4)30-16(14)17(25)23(8)10-11-24(9)19(27)29-21(5,6)7/h12H,10-11,13H2,1-9H3,(H,22,26)
InChIKeyKEVVQHBDLGKGRQ-UHFFFAOYSA-N
XLogP4.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate (CID 86663472) is tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)sc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is KEVVQHBDLGKGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5S/c1-14-12-15(13-22-18(26)28-20(2,3)4)30-16(14)17(25)23(8)10-11-24(9)19(27)29-21(5,6)7/h12H,10-11,13H2,1-9H3,(H,22,26).
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 441.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 86663472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).