N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane

C180H286Cl2N22O36 — CID 161015475

IUPACN-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane
SMILESC.C.C.CC(=O)c1c(C(=O)O)[nH]c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1C(C)=O)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C)C(O)C(=O)NC1CC1.CCO.CCO.ClCCl
InChIInChI=1S/C43H62N6O7.C40H61N5O7.C32H48N4O6.C23H39N3O5.C14H23NO4.C11H9NO3.C9H18N2O2.2C2H6O.CH2Cl2.3CH4/c1-6-14-30(36(51)41(55)44-27-21-22-27)46-38(52)32-23-26-17-10-13-20-31(26)49(32)42(56)37(43(3,4)5)48-39(53)34(25-15-8-7-9-16-25)47-40(54)35-33(24(2)50)28-18-11-12-19-29(28)45-35;1-5-14-29(33(46)37(49)41-28-21-22-28)42-35(47)31-23-27-19-12-13-20-30(27)45(31)38(50)34(40(2,3)4)44-36(48)32(26-17-10-7-11-18-26)43-39(51)52-24-25-15-8-6-9-16-25;1-5-11-23(26(37)29(39)33-22-16-17-22)34-28(38)25-18-21-14-9-10-15-24(21)36(25)30(40)27(32(2,3)4)35-31(41)42-19-20-12-7-6-8-13-20;1-5-8-16(19(27)21(29)24-15-11-12-15)25-20(28)18-13-14-9-6-7-10-17(14)26(18)22(30)31-23(2,3)4;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-6(13)9-7-4-2-3-5-8(7)12-10(9)11(14)15;1-2-3-7(10)8(12)9(13)11-6-4-5-6;2*1-2-3;2-1-3;;;/h11-12,18-19,25-27,30-32,34,36-37,45,51H,6-10,13-17,20-23H2,1-5H3,(H,44,55)(H,46,52)(H,47,54)(H,48,53);6,8-9,15-16,26-34,46H,5,7,10-14,17-24H2,1-4H3,(H,41,49)(H,42,47)(H,43,51)(H,44,48);6-8,12-13,21-27,37H,5,9-11,14-19H2,1-4H3,(H,33,39)(H,34,38)(H,35,41);14-19,27H,5-13H2,1-4H3,(H,24,29)(H,25,28);9-11H,4-8H2,1-3H3,(H,16,17);2-5,12H,1H3,(H,14,15);6-8,12H,2-5,10H2,1H3,(H,11,13);2*3H,2H2,1H3;1H2;3*1H4/t26-,30-,31-,32-,34-,36?,37?;27-,29-,30-,31-,32-,33?,34?;21-,23-,24-,25-,26?,27?;14-,16-,17-,18-,19?;9-,10-,11-;;7-,8?;;;;;;/m00000.0....../s1
InChIKeyTXQYSHSGMSHMDV-VXOLAVNJSA-N
MW3405.29 g/mol
LogP22.82
Rot. Bonds54

About N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane

N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane (PubChem CID 161015475) has the molecular formula C180H286Cl2N22O36 and a molecular weight of 3405.29 g/mol. Its IUPAC name is N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane.

Molecular Properties

Compound NameN-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane
PubChem CID161015475
Molecular FormulaC180H286Cl2N22O36
Molecular Weight3405.29 g/mol
Exact Mass3402.06
IUPAC NameN-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane
SMILESC.C.C.CC(=O)c1c(C(=O)O)[nH]c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1C(C)=O)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C)C(O)C(=O)NC1CC1.CCO.CCO.ClCCl
InChIInChI=1S/C43H62N6O7.C40H61N5O7.C32H48N4O6.C23H39N3O5.C14H23NO4.C11H9NO3.C9H18N2O2.2C2H6O.CH2Cl2.3CH4/c1-6-14-30(36(51)41(55)44-27-21-22-27)46-38(52)32-23-26-17-10-13-20-31(26)49(32)42(56)37(43(3,4)5)48-39(53)34(25-15-8-7-9-16-25)47-40(54)35-33(24(2)50)28-18-11-12-19-29(28)45-35;1-5-14-29(33(46)37(49)41-28-21-22-28)42-35(47)31-23-27-19-12-13-20-30(27)45(31)38(50)34(40(2,3)4)44-36(48)32(26-17-10-7-11-18-26)43-39(51)52-24-25-15-8-6-9-16-25;1-5-11-23(26(37)29(39)33-22-16-17-22)34-28(38)25-18-21-14-9-10-15-24(21)36(25)30(40)27(32(2,3)4)35-31(41)42-19-20-12-7-6-8-13-20;1-5-8-16(19(27)21(29)24-15-11-12-15)25-20(28)18-13-14-9-6-7-10-17(14)26(18)22(30)31-23(2,3)4;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-6(13)9-7-4-2-3-5-8(7)12-10(9)11(14)15;1-2-3-7(10)8(12)9(13)11-6-4-5-6;2*1-2-3;2-1-3;;;/h11-12,18-19,25-27,30-32,34,36-37,45,51H,6-10,13-17,20-23H2,1-5H3,(H,44,55)(H,46,52)(H,47,54)(H,48,53);6,8-9,15-16,26-34,46H,5,7,10-14,17-24H2,1-4H3,(H,41,49)(H,42,47)(H,43,51)(H,44,48);6-8,12-13,21-27,37H,5,9-11,14-19H2,1-4H3,(H,33,39)(H,34,38)(H,35,41);14-19,27H,5-13H2,1-4H3,(H,24,29)(H,25,28);9-11H,4-8H2,1-3H3,(H,16,17);2-5,12H,1H3,(H,14,15);6-8,12H,2-5,10H2,1H3,(H,11,13);2*3H,2H2,1H3;1H2;3*1H4/t26-,30-,31-,32-,34-,36?,37?;27-,29-,30-,31-,32-,33?,34?;21-,23-,24-,25-,26?,27?;14-,16-,17-,18-,19?;9-,10-,11-;;7-,8?;;;;;;/m00000.0....../s1
InChIKeyTXQYSHSGMSHMDV-VXOLAVNJSA-N
XLogP22.82
TPSA853.82 Ų
H-Bond Donors26
H-Bond Acceptors35
Rotatable Bonds54
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003405.29
LogP ≤ 522.82
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1035

Analyze N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane?
The IUPAC name of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane (CID 161015475) is N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane.
What is the SMILES notation for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane?
The canonical SMILES for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane is C.C.C.CC(=O)c1c(C(=O)O)[nH]c2ccccc12.CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.CCC[C@H](N)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)OCc1ccccc1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1C(C)=O)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OC(C)(C)C)C(O)C(=O)NC1CC1.CCO.CCO.ClCCl.
What is the InChIKey of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane?
The InChIKey is TXQYSHSGMSHMDV-VXOLAVNJSA-N. The full InChI is InChI=1S/C43H62N6O7.C40H61N5O7.C32H48N4O6.C23H39N3O5.C14H23NO4.C11H9NO3.C9H18N2O2.2C2H6O.CH2Cl2.3CH4/c1-6-14-30(36(51)41(55)44-27-21-22-27)46-38(52)32-23-26-17-10-13-20-31(26)49(32)42(56)37(43(3,4)5)48-39(53)34(25-15-8-7-9-16-25)47-40(54)35-33(24(2)50)28-18-11-12-19-29(28)45-35;1-5-14-29(33(46)37(49)41-28-21-22-28)42-35(47)31-23-27-19-12-13-20-30(27)45(31)38(50)34(40(2,3)4)44-36(48)32(26-17-10-7-11-18-26)43-39(51)52-24-25-15-8-6-9-16-25;1-5-11-23(26(37)29(39)33-22-16-17-22)34-28(38)25-18-21-14-9-10-15-24(21)36(25)30(40)27(32(2,3)4)35-31(41)42-19-20-12-7-6-8-13-20;1-5-8-16(19(27)21(29)24-15-11-12-15)25-20(28)18-13-14-9-6-7-10-17(14)26(18)22(30)31-23(2,3)4;1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17;1-6(13)9-7-4-2-3-5-8(7)12-10(9)11(14)15;1-2-3-7(10)8(12)9(13)11-6-4-5-6;2*1-2-3;2-1-3;;;/h11-12,18-19,25-27,30-32,34,36-37,45,51H,6-10,13-17,20-23H2,1-5H3,(H,44,55)(H,46,52)(H,47,54)(H,48,53);6,8-9,15-16,26-34,46H,5,7,10-14,17-24H2,1-4H3,(H,41,49)(H,42,47)(H,43,51)(H,44,48);6-8,12-13,21-27,37H,5,9-11,14-19H2,1-4H3,(H,33,39)(H,34,38)(H,35,41);14-19,27H,5-13H2,1-4H3,(H,24,29)(H,25,28);9-11H,4-8H2,1-3H3,(H,16,17);2-5,12H,1H3,(H,14,15);6-8,12H,2-5,10H2,1H3,(H,11,13);2*3H,2H2,1H3;1H2;3*1H4/t26-,30-,31-,32-,34-,36?,37?;27-,29-,30-,31-,32-,33?,34?;21-,23-,24-,25-,26?,27?;14-,16-,17-,18-,19?;9-,10-,11-;;7-,8?;;;;;;/m00000.0....../s1.
What are the key properties of N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane?
N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane has a molecular weight of 3405.29 g/mol, XLogP of 22.82, 54 rotatable bonds, 26 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-acetyl-1H-indole-2-carboxamide;(2S,3aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;3-acetyl-1H-indole-2-carboxylic acid;(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(1S)-2-[[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate;benzyl N-[1-[(2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl (2S,3aS,7aS)-2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;dichloromethane;ethanol;methane is sourced from PubChem (CID 161015475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).