5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

C153H229N7O29S4 — CID 159601625

IUPAC5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
SMILESC#CCCC(CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C3CCCC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CCC=C.CC(C)(C)[C@H](CC(=O)CC1(CS(=O)(=O)Cc2ccc(O)cc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)CS(=O)(=O)C(C)(C)C.CC(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H61NO7S.C39H56N2O8S.C38H54N2O7S.C35H58N2O7S/c1-8-10-17-28(37(46)33(44)20-11-9-2)23-34(45)36-35-32(40(35,6)7)26-42(36)38(47)31(39(3,4)5)24-29(43)25-41(21-15-12-16-22-41)27-50(48,49)30-18-13-14-19-30;1-37(2,3)29(19-28(43)20-39(15-7-6-8-16-39)23-50(48,49)22-25-11-13-27(42)14-12-25)36(47)41-21-30-32(38(30,4)5)33(41)31(44)18-26(17-24-9-10-24)34(45)35(40)46;1-23(2)27(22-48(46,47)29-13-9-6-10-14-29)18-28(41)20-30(25-11-7-5-8-12-25)37(45)40-21-31-33(38(31,3)4)34(40)32(42)19-26(17-24-15-16-24)35(43)36(39)44;1-32(2,3)22(19-45(43,44)34(7,8)9)16-23(38)17-24(33(4,5)6)31(42)37-18-25-27(35(25,10)11)28(37)26(39)15-21(14-20-12-13-20)29(40)30(36)41/h1,9,28,30-32,35-36H,2,10-27H2,3-7H3;11-14,24,26,29-30,32-33,42H,6-10,15-23H2,1-5H3,(H2,40,46);6,9-10,13-14,23-27,30-31,33-34H,5,7-8,11-12,15-22H2,1-4H3,(H2,39,44);20-22,24-25,27-28H,12-19H2,1-11H3,(H2,36,41)/t28?,31-,32?,35+,36-;26?,29-,30?,32+,33-;26?,27-,30+,31?,33+,34-;21?,22-,24-,25?,27+,28-/m1111/s1
InChIKeyMLOBREJOUXKGLD-GRXOJLASSA-N
MW2758.80 g/mol
LogP22.04
Rot. Bonds65

About 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 159601625) has the molecular formula C153H229N7O29S4 and a molecular weight of 2758.80 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.

Molecular Properties

Compound Name5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
PubChem CID159601625
Molecular FormulaC153H229N7O29S4
Molecular Weight2758.80 g/mol
Exact Mass2756.55
IUPAC Name5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
SMILESC#CCCC(CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C3CCCC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CCC=C.CC(C)(C)[C@H](CC(=O)CC1(CS(=O)(=O)Cc2ccc(O)cc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)CS(=O)(=O)C(C)(C)C.CC(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C41H61NO7S.C39H56N2O8S.C38H54N2O7S.C35H58N2O7S/c1-8-10-17-28(37(46)33(44)20-11-9-2)23-34(45)36-35-32(40(35,6)7)26-42(36)38(47)31(39(3,4)5)24-29(43)25-41(21-15-12-16-22-41)27-50(48,49)30-18-13-14-19-30;1-37(2,3)29(19-28(43)20-39(15-7-6-8-16-39)23-50(48,49)22-25-11-13-27(42)14-12-25)36(47)41-21-30-32(38(30,4)5)33(41)31(44)18-26(17-24-9-10-24)34(45)35(40)46;1-23(2)27(22-48(46,47)29-13-9-6-10-14-29)18-28(41)20-30(25-11-7-5-8-12-25)37(45)40-21-31-33(38(31,3)4)34(40)32(42)19-26(17-24-15-16-24)35(43)36(39)44;1-32(2,3)22(19-45(43,44)34(7,8)9)16-23(38)17-24(33(4,5)6)31(42)37-18-25-27(35(25,10)11)28(37)26(39)15-21(14-20-12-13-20)29(40)30(36)41/h1,9,28,30-32,35-36H,2,10-27H2,3-7H3;11-14,24,26,29-30,32-33,42H,6-10,15-23H2,1-5H3,(H2,40,46);6,9-10,13-14,23-27,30-31,33-34H,5,7-8,11-12,15-22H2,1-4H3,(H2,39,44);20-22,24-25,27-28H,12-19H2,1-11H3,(H2,36,41)/t28?,31-,32?,35+,36-;26?,29-,30?,32+,33-;26?,27-,30+,31?,33+,34-;21?,22-,24-,25?,27+,28-/m1111/s1
InChIKeyMLOBREJOUXKGLD-GRXOJLASSA-N
XLogP22.04
TPSA589.21 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds65
Heavy Atoms193
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002758.80
LogP ≤ 522.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?
The IUPAC name of 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 159601625) is 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.
What is the SMILES notation for 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?
The canonical SMILES for 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is C#CCCC(CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C3CCCC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CCC=C.CC(C)(C)[C@H](CC(=O)CC1(CS(=O)(=O)Cc2ccc(O)cc2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.CC(C)(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)CS(=O)(=O)C(C)(C)C.CC(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?
The InChIKey is MLOBREJOUXKGLD-GRXOJLASSA-N. The full InChI is InChI=1S/C41H61NO7S.C39H56N2O8S.C38H54N2O7S.C35H58N2O7S/c1-8-10-17-28(37(46)33(44)20-11-9-2)23-34(45)36-35-32(40(35,6)7)26-42(36)38(47)31(39(3,4)5)24-29(43)25-41(21-15-12-16-22-41)27-50(48,49)30-18-13-14-19-30;1-37(2,3)29(19-28(43)20-39(15-7-6-8-16-39)23-50(48,49)22-25-11-13-27(42)14-12-25)36(47)41-21-30-32(38(30,4)5)33(41)31(44)18-26(17-24-9-10-24)34(45)35(40)46;1-23(2)27(22-48(46,47)29-13-9-6-10-14-29)18-28(41)20-30(25-11-7-5-8-12-25)37(45)40-21-31-33(38(31,3)4)34(40)32(42)19-26(17-24-15-16-24)35(43)36(39)44;1-32(2,3)22(19-45(43,44)34(7,8)9)16-23(38)17-24(33(4,5)6)31(42)37-18-25-27(35(25,10)11)28(37)26(39)15-21(14-20-12-13-20)29(40)30(36)41/h1,9,28,30-32,35-36H,2,10-27H2,3-7H3;11-14,24,26,29-30,32-33,42H,6-10,15-23H2,1-5H3,(H2,40,46);6,9-10,13-14,23-27,30-31,33-34H,5,7-8,11-12,15-22H2,1-4H3,(H2,39,44);20-22,24-25,27-28H,12-19H2,1-11H3,(H2,36,41)/t28?,31-,32?,35+,36-;26?,29-,30?,32+,33-;26?,27-,30+,31?,33+,34-;21?,22-,24-,25?,27+,28-/m1111/s1.
What are the key properties of 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?
5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide has a molecular weight of 2758.80 g/mol, XLogP of 22.04, 65 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-3-[(2S,6S)-6-(benzenesulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;5-[(1R,2S)-3-[(2S,6S)-2-tert-butyl-6-(tert-butylsulfonylmethyl)-7,7-dimethyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide;1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(cyclopentylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-but-3-ynylnon-8-ene-1,4,5-trione;5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-hydroxyphenyl)methylsulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 159601625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).