tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C117H173F3N18O24 — CID 162109451

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
InChIInChI=1S/2C40H60N6O8.C37H53F3N6O8/c2*1-9-16-27(34(49)36(51)41-22-29(47)42-28(21-30(48)45(7)8)24-17-12-10-13-18-24)43-35(50)33-31-26(40(31,5)6)23-46(33)37(52)32(25-19-14-11-15-20-25)44-38(53)54-39(2,3)4;1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h2*10,12-13,17-18,25-28,31-33H,9,11,14-16,19-23H2,1-8H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53);11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t26-,27+,28+,31-,32-,33-;26-,27-,28+,31-,32-,33-;21-,22?,24-,25-,26-,28+/m000/s1
InChIKeyZFYMBTGMHXMGKU-IKXSIKMCSA-N
MW2272.77 g/mol
LogP9.37
Rot. Bonds43

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 162109451) has the molecular formula C117H173F3N18O24 and a molecular weight of 2272.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID162109451
Molecular FormulaC117H173F3N18O24
Molecular Weight2272.77 g/mol
Exact Mass2271.28
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1
InChIInChI=1S/2C40H60N6O8.C37H53F3N6O8/c2*1-9-16-27(34(49)36(51)41-22-29(47)42-28(21-30(48)45(7)8)24-17-12-10-13-18-24)43-35(50)33-31-26(40(31,5)6)23-46(33)37(52)32(25-19-14-11-15-20-25)44-38(53)54-39(2,3)4;1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h2*10,12-13,17-18,25-28,31-33H,9,11,14-16,19-23H2,1-8H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53);11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t26-,27+,28+,31-,32-,33-;26-,27-,28+,31-,32-,33-;21-,22?,24-,25-,26-,28+/m000/s1
InChIKeyZFYMBTGMHXMGKU-IKXSIKMCSA-N
XLogP9.37
TPSA549.96 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms162
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002272.77
LogP ≤ 59.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162109451) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](CC(=O)N(C)C)c1ccccc1.CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZFYMBTGMHXMGKU-IKXSIKMCSA-N. The full InChI is InChI=1S/2C40H60N6O8.C37H53F3N6O8/c2*1-9-16-27(34(49)36(51)41-22-29(47)42-28(21-30(48)45(7)8)24-17-12-10-13-18-24)43-35(50)33-31-26(40(31,5)6)23-46(33)37(52)32(25-19-14-11-15-20-25)44-38(53)54-39(2,3)4;1-34(2,3)28(44-33(53)54-35(4,5)6)32(52)46-19-21-24(36(21,7)8)26(46)29(49)42-22(16-17-37(38,39)40)27(48)30(50)41-18-23(47)43-25(31(51)45(9)10)20-14-12-11-13-15-20/h2*10,12-13,17-18,25-28,31-33H,9,11,14-16,19-23H2,1-8H3,(H,41,51)(H,42,47)(H,43,50)(H,44,53);11-15,21-22,24-26,28H,16-19H2,1-10H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t26-,27+,28+,31-,32-,33-;26-,27-,28+,31-,32-,33-;21-,22?,24-,25-,26-,28+/m000/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2272.77 g/mol, XLogP of 9.37, 43 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3S)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(3R)-1-[[2-[[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162109451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).