tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

C69H126N12O15S — CID 159767289

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])C1CCCCC1.CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN=[N+]=[N-])C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H50N6O5.C14H27NO5S.C13H24N4O2.C13H25NO3/c1-19(34(8)27(39)40-29(5,6)7)25(37)32-24(28(2,3)4)26(38)35-16-12-15-22(35)23(36)17-21(18-31-33-30)20-13-10-9-11-14-20;1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11;1-13(2,3)19-12(18)16-11(9-15-17-14)10-7-5-4-6-8-10;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h19-22,24H,9-18H2,1-8H3,(H,32,37);11-12H,5-10H2,1-4H3,(H,15,16);10-11H,4-9H2,1-3H3,(H,16,18);10-11,15H,4-9H2,1-3H3,(H,14,16)/t19-,21+,22-,24+;12-;2*11-/m0111/s1
InChIKeyNFQXGDOVFLXLSI-FTKIRNRYSA-N
MW1395.90 g/mol
LogP13.89
Rot. Bonds22

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (PubChem CID 159767289) has the molecular formula C69H126N12O15S and a molecular weight of 1395.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
PubChem CID159767289
Molecular FormulaC69H126N12O15S
Molecular Weight1395.90 g/mol
Exact Mass1394.92
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])C1CCCCC1.CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN=[N+]=[N-])C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H50N6O5.C14H27NO5S.C13H24N4O2.C13H25NO3/c1-19(34(8)27(39)40-29(5,6)7)25(37)32-24(28(2,3)4)26(38)35-16-12-15-22(35)23(36)17-21(18-31-33-30)20-13-10-9-11-14-20;1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11;1-13(2,3)19-12(18)16-11(9-15-17-14)10-7-5-4-6-8-10;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h19-22,24H,9-18H2,1-8H3,(H,32,37);11-12H,5-10H2,1-4H3,(H,15,16);10-11H,4-9H2,1-3H3,(H,16,18);10-11,15H,4-9H2,1-3H3,(H,14,16)/t19-,21+,22-,24+;12-;2*11-/m0111/s1
InChIKeyNFQXGDOVFLXLSI-FTKIRNRYSA-N
XLogP13.89
TPSA372.13 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001395.90
LogP ≤ 513.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 157257873
tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2S)-1-prop-2-ynoxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 147703119
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
methyl (2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 129101666
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
tert-butyl N-[1-[[1-[2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 66609219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate (CID 159767289) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is CC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])C1CCCCC1.CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1.CC(C)(C)OC(=O)N[C@H](COS(C)(=O)=O)C1CCCCC1.C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN=[N+]=[N-])C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
The InChIKey is NFQXGDOVFLXLSI-FTKIRNRYSA-N. The full InChI is InChI=1S/C29H50N6O5.C14H27NO5S.C13H24N4O2.C13H25NO3/c1-19(34(8)27(39)40-29(5,6)7)25(37)32-24(28(2,3)4)26(38)35-16-12-15-22(35)23(36)17-21(18-31-33-30)20-13-10-9-11-14-20;1-14(2,3)20-13(16)15-12(10-19-21(4,17)18)11-8-6-5-7-9-11;1-13(2,3)19-12(18)16-11(9-15-17-14)10-7-5-4-6-8-10;1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h19-22,24H,9-18H2,1-8H3,(H,32,37);11-12H,5-10H2,1-4H3,(H,15,16);10-11H,4-9H2,1-3H3,(H,16,18);10-11,15H,4-9H2,1-3H3,(H,14,16)/t19-,21+,22-,24+;12-;2*11-/m0111/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate has a molecular weight of 1395.90 g/mol, XLogP of 13.89, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate is sourced from PubChem (CID 159767289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).