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

C20H33N3O5S — CID 86663470

IUPACtert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5S/c1-13-12-14(21-17(25)27-19(2,3)4)29-15(13)16(24)22(8)10-11-23(9)18(26)28-20(5,6)7/h12H,10-11H2,1-9H3,(H,21,25)
InChIKeyUCVKCWIAOFCTOU-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.34
Rot. Bonds5

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

tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate (PubChem CID 86663470) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate
PubChem CID86663470
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)sc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O5S/c1-13-12-14(21-17(25)27-19(2,3)4)29-15(13)16(24)22(8)10-11-23(9)18(26)28-20(5,6)7/h12H,10-11H2,1-9H3,(H,21,25)
InChIKeyUCVKCWIAOFCTOU-UHFFFAOYSA-N
XLogP4.34
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.34
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]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]thiophene-2-carbonyl]amino]ethyl]carbamate (CID 86663470) is tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]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]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]thiophene-2-carbonyl]amino]ethyl]carbamate is Cc1cc(NC(=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]thiophene-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is UCVKCWIAOFCTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-13-12-14(21-17(25)27-19(2,3)4)29-15(13)16(24)22(8)10-11-23(9)18(26)28-20(5,6)7/h12H,10-11H2,1-9H3,(H,21,25).
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 427.57 g/mol, XLogP of 4.34, 5 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]thiophene-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 86663470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).