1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate

C40H72N6O11S2 — CID 172931268

IUPAC1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)CNS(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNS(C)(=O)=O)no1
InChIInChI=1S/C20H37N3O6S.C20H35N3O5S/c1-20(2,3)28-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19(25)29-23-17(21)14-22-30(4,26)27;1-20(2,3)27-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19-22-17(23-28-19)14-21-29(4,25)26/h15-16,22H,5-14H2,1-4H3,(H2,21,23);15-16,21H,5-14H2,1-4H3/t2*16-/m11/s1
InChIKeyQQUIYUQWGMKMPH-RWVWGXEFSA-N
MW877.18 g/mol
LogP6.13
Rot. Bonds21

About 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate

1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 172931268) has the molecular formula C40H72N6O11S2 and a molecular weight of 877.18 g/mol. Its IUPAC name is 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Name1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID172931268
Molecular FormulaC40H72N6O11S2
Molecular Weight877.18 g/mol
Exact Mass876.47
IUPAC Name1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)CNS(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNS(C)(=O)=O)no1
InChIInChI=1S/C20H37N3O6S.C20H35N3O5S/c1-20(2,3)28-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19(25)29-23-17(21)14-22-30(4,26)27;1-20(2,3)27-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19-22-17(23-28-19)14-21-29(4,25)26/h15-16,22H,5-14H2,1-4H3,(H2,21,23);15-16,21H,5-14H2,1-4H3/t2*16-/m11/s1
InChIKeyQQUIYUQWGMKMPH-RWVWGXEFSA-N
XLogP6.13
TPSA248.54 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.18
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 157398678
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 161092930
tert-butyl (3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 160634126
tert-butyl (3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(propylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 158200865
CID 163768105
CID 163768105
tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21305089
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
(3R)-6-cyclohexyl-3-[3-[(propan-2-ylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 16748572
[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]methyl-(4-methylphenyl)sulfonyloxidanium
CID 163575482
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
(3R)-3-[3-(aminomethyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;(3R)-6-cyclohexyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 162199549

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate (CID 172931268) is 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)CNS(C)(=O)=O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)c1nc(CNS(C)(=O)=O)no1.
What is the InChIKey of 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is QQUIYUQWGMKMPH-RWVWGXEFSA-N. The full InChI is InChI=1S/C20H37N3O6S.C20H35N3O5S/c1-20(2,3)28-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19(25)29-23-17(21)14-22-30(4,26)27;1-20(2,3)27-18(24)13-16(12-8-11-15-9-6-5-7-10-15)19-22-17(23-28-19)14-21-29(4,25)26/h15-16,22H,5-14H2,1-4H3,(H2,21,23);15-16,21H,5-14H2,1-4H3/t2*16-/m11/s1.
What are the key properties of 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate?
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 877.18 g/mol, XLogP of 6.13, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 172931268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).