tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene

C40H70N6O7S2 — CID 54236605

IUPACtert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene
SMILESC=C(C)NC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)c2nccs2)CC1.C=C(C)SC.CON(C)C(=O)[C@H](CC1CCC(N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O3S.C16H31N3O4.C4H8S/c1-13(2)22-15-8-6-14(7-9-15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-4(2)5-3/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25);11-13H,6-10,17H2,1-5H3,(H,18,21);1H2,2-3H3/t14?,15?,16-;11?,12?,13-;/m00./s1
InChIKeyQNABFMJPNZKPGM-NISHGWSRSA-N
MW811.17 g/mol
LogP7.98
Rot. Bonds13

About tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene

tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene (PubChem CID 54236605) has the molecular formula C40H70N6O7S2 and a molecular weight of 811.17 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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene
PubChem CID54236605
Molecular FormulaC40H70N6O7S2
Molecular Weight811.17 g/mol
Exact Mass810.47
IUPAC Nametert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene
SMILESC=C(C)NC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)c2nccs2)CC1.C=C(C)SC.CON(C)C(=O)[C@H](CC1CCC(N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O3S.C16H31N3O4.C4H8S/c1-13(2)22-15-8-6-14(7-9-15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-4(2)5-3/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25);11-13H,6-10,17H2,1-5H3,(H,18,21);1H2,2-3H3/t14?,15?,16-;11?,12?,13-;/m00./s1
InChIKeyQNABFMJPNZKPGM-NISHGWSRSA-N
XLogP7.98
TPSA174.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.17
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene 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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene?
The IUPAC name of tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene (CID 54236605) is tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene.
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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene?
The canonical SMILES for tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene is C=C(C)NC1CCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)c2nccs2)CC1.C=C(C)SC.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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene?
The InChIKey is QNABFMJPNZKPGM-NISHGWSRSA-N. The full InChI is InChI=1S/C20H31N3O3S.C16H31N3O4.C4H8S/c1-13(2)22-15-8-6-14(7-9-15)12-16(17(24)18-21-10-11-27-18)23-19(25)26-20(3,4)5;1-16(2,3)23-15(21)18-13(14(20)19(4)22-5)10-11-6-8-12(17)9-7-11;1-4(2)5-3/h10-11,14-16,22H,1,6-9,12H2,2-5H3,(H,23,25);11-13H,6-10,17H2,1-5H3,(H,18,21);1H2,2-3H3/t14?,15?,16-;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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene?
tert-butyl N-[(2S)-3-(4-aminocyclohexyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2S)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene has a molecular weight of 811.17 g/mol, XLogP of 7.98, 13 rotatable bonds, 4 hydrogen bond donors, and 12 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)-1-oxo-3-[4-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate;2-methylsulfanylprop-1-ene is sourced from PubChem (CID 54236605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).