tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane

C35H64N6O7S — CID 54012245

IUPACtert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N[C@@H](CC1CCC(N)CC1)C(=O)c1nccs1.CON(C)C(=O)[C@H](CC1CCC(N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3S.C16H31N3O4.C2H6/c1-17(2,3)23-16(22)20-13(14(21)15-19-8-9-24-15)10-11-4-6-12(18)7-5-11;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-2/h8-9,11-13H,4-7,10,18H2,1-3H3,(H,20,22);11-13H,6-10,17H2,1-5H3,(H,18,21);1-2H3/t2*11?,12?,13-;/m00./s1
InChIKeyKTDYZIDQELQVLT-FCSHMBAISA-N
MW713.00 g/mol
LogP5.96
Rot. Bonds10

About tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane

tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane (PubChem CID 54012245) has the molecular formula C35H64N6O7S and a molecular weight of 713.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane
PubChem CID54012245
Molecular FormulaC35H64N6O7S
Molecular Weight713.00 g/mol
Exact Mass712.46
IUPAC Nametert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N[C@@H](CC1CCC(N)CC1)C(=O)c1nccs1.CON(C)C(=O)[C@H](CC1CCC(N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O3S.C16H31N3O4.C2H6/c1-17(2,3)23-16(22)20-13(14(21)15-19-8-9-24-15)10-11-4-6-12(18)7-5-11;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-2/h8-9,11-13H,4-7,10,18H2,1-3H3,(H,20,22);11-13H,6-10,17H2,1-5H3,(H,18,21);1-2H3/t2*11?,12?,13-;/m00./s1
InChIKeyKTDYZIDQELQVLT-FCSHMBAISA-N
XLogP5.96
TPSA188.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.00
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane (CID 54012245) is tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)N[C@@H](CC1CCC(N)CC1)C(=O)c1nccs1.CON(C)C(=O)[C@H](CC1CCC(N)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane?
The InChIKey is KTDYZIDQELQVLT-FCSHMBAISA-N. The full InChI is InChI=1S/C17H27N3O3S.C16H31N3O4.C2H6/c1-17(2,3)23-16(22)20-13(14(21)15-19-8-9-24-15)10-11-4-6-12(18)7-5-11;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-2/h8-9,11-13H,4-7,10,18H2,1-3H3,(H,20,22);11-13H,6-10,17H2,1-5H3,(H,18,21);1-2H3/t2*11?,12?,13-;/m00./s1.
What are the key properties of tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane?
tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane has a molecular weight of 713.00 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;ethane is sourced from PubChem (CID 54012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).