(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione

C192H304N6O33S4 — CID 158444546

IUPAC(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
SMILESC=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)CC1CC1.C=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C43H67NO7S.C41H65NO7S.C39H63NO7S.C39H61NO7S.C30H48N2O5/c1-8-9-16-34(46)38(48)30(23-29-17-18-29)24-35(47)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7;1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7;1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47;1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h8,29-30,32-33,36-37H,1,9-28H2,2-7H3;10,27-28,30-31,34-35H,1,11-26H2,2-9H3;25-26,28-29,32-33H,10-24H2,1-9H3;9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3;17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t30?,32-,33+,36+,37-;28-,30-,31+,34+,35-;26-,28-,29+,32+,33-;26-,28-,29+,32+,33+,34-;18-,20-,21+,23+,24-/m11111/s1
InChIKeyHDFNKDWYRBBRKS-CFPATVIGSA-N
MW3352.82 g/mol
LogP33.75
Rot. Bonds80

About (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione

(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (PubChem CID 158444546) has the molecular formula C192H304N6O33S4 and a molecular weight of 3352.82 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.

Molecular Properties

Compound Name(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
PubChem CID158444546
Molecular FormulaC192H304N6O33S4
Molecular Weight3352.82 g/mol
Exact Mass3350.12
IUPAC Name(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
SMILESC=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)CC1CC1.C=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1
InChIInChI=1S/C43H67NO7S.C41H65NO7S.C39H63NO7S.C39H61NO7S.C30H48N2O5/c1-8-9-16-34(46)38(48)30(23-29-17-18-29)24-35(47)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7;1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7;1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47;1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h8,29-30,32-33,36-37H,1,9-28H2,2-7H3;10,27-28,30-31,34-35H,1,11-26H2,2-9H3;25-26,28-29,32-33H,10-24H2,1-9H3;9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3;17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t30?,32-,33+,36+,37-;28-,30-,31+,34+,35-;26-,28-,29+,32+,33-;26-,28-,29+,32+,33+,34-;18-,20-,21+,23+,24-/m11111/s1
InChIKeyHDFNKDWYRBBRKS-CFPATVIGSA-N
XLogP33.75
TPSA605.53 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds80
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003352.82
LogP ≤ 533.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Analyze (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?
The IUPAC name of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (CID 158444546) is (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.
What is the SMILES notation for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?
The canonical SMILES for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)CC1CC1.C=CCCC(=O)C(=O)[C@H](CCC1CC1)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.C=CCCC(=O)C(=O)[C@H](CCCC)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1([C@@H]3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CCC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1.
What is the InChIKey of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?
The InChIKey is HDFNKDWYRBBRKS-CFPATVIGSA-N. The full InChI is InChI=1S/C43H67NO7S.C41H65NO7S.C39H63NO7S.C39H61NO7S.C30H48N2O5/c1-8-9-16-34(46)38(48)30(23-29-17-18-29)24-35(47)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4;1-10-11-15-32(44)36(46)28(19-18-27-16-17-27)22-33(45)35-34-31(40(34,8)9)25-42(35)37(47)30(38(2,3)4)23-29(43)24-41(20-13-12-14-21-41)26-50(48,49)39(5,6)7;1-10-14-26(34(44)31(43)19-25-15-16-25)20-30(42)33-32-29(38(32,8)9)23-40(33)35(45)28(36(2,3)4)21-27(41)22-39(17-12-11-13-18-39)24-48(46,47)37(5,6)7;1-8-10-16-26(35(44)30(42)17-11-9-2)22-31(43)34-33-29(38(33,6)7)25-40(34)36(45)28(37(3,4)5)23-27(41)24-39(19-13-12-14-20-39)32-18-15-21-48(32,46)47;1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17/h8,29-30,32-33,36-37H,1,9-28H2,2-7H3;10,27-28,30-31,34-35H,1,11-26H2,2-9H3;25-26,28-29,32-33H,10-24H2,1-9H3;9,26,28-29,32-34H,2,8,10-25H2,1,3-7H3;17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36)/t30?,32-,33+,36+,37-;28-,30-,31+,34+,35-;26-,28-,29+,32+,33-;26-,28-,29+,32+,33+,34-;18-,20-,21+,23+,24-/m11111/s1.
What are the key properties of (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?
(3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione has a molecular weight of 3352.82 g/mol, XLogP of 33.75, 80 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-butyl-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione;(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-propylhexane-1,4,5-trione;(3R)-5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(1R,2S,5S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is sourced from PubChem (CID 158444546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).