(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

C181H255F2N25O45S4 — CID 161123736

IUPAC(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)SCCS2)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C38H55N5O9.C38H55N5O8S2.C37H51N5O9S2.C34H47F2N5O9.C34H47N5O10/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3;1-5-13-28(33(46)35(48)39-21-30(45)41-31(25(4)44)26-14-8-6-9-15-26)40-34(47)29-20-38(52-18-12-19-53-38)23-43(29)36(49)32(27-16-10-7-11-17-27)42-37(50)51-22-24(2)3;1-22(2)20-51-36(50)41-29(24-9-5-3-6-10-24)34(47)42-21-37(52-15-16-53-37)18-27(42)32(45)39-26(17-23-13-14-23)31(44)33(46)38-19-28(43)40-30(35(48)49)25-11-7-4-8-12-25;1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3;1-4-11-24(29(42)31(44)35-17-26(41)37-28(33(46)47)22-14-9-6-10-15-22)36-30(43)25-16-23(40)18-39(25)32(45)27(21-12-7-5-8-13-21)38-34(48)49-19-20(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50);6,8-9,14-15,24,27-29,31-32H,5,7,10-13,16-23H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,50);4,7-8,11-12,22-24,26-27,29-30H,3,5-6,9-10,13-21H2,1-2H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49);6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48);6,9-10,14-15,20-21,24-25,27-28H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,44)(H,36,43)(H,37,41)(H,38,48)(H,46,47)/t26-,27?,28-,29-,31-,32-;28?,29-,31+,32-;26?,27-,29-,30-;23?,24-,26-,27-;24?,25-,27-,28-/m00000/s1
InChIKeyULHAZTKQCIXOKW-NMOPCDIVSA-N
MW3667.42 g/mol
LogP14.16
Rot. Bonds80

About (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate

(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (PubChem CID 161123736) has the molecular formula C181H255F2N25O45S4 and a molecular weight of 3667.42 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
PubChem CID161123736
Molecular FormulaC181H255F2N25O45S4
Molecular Weight3667.42 g/mol
Exact Mass3664.73
IUPAC Name(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate
SMILESCC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)SCCS2)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C38H55N5O9.C38H55N5O8S2.C37H51N5O9S2.C34H47F2N5O9.C34H47N5O10/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3;1-5-13-28(33(46)35(48)39-21-30(45)41-31(25(4)44)26-14-8-6-9-15-26)40-34(47)29-20-38(52-18-12-19-53-38)23-43(29)36(49)32(27-16-10-7-11-17-27)42-37(50)51-22-24(2)3;1-22(2)20-51-36(50)41-29(24-9-5-3-6-10-24)34(47)42-21-37(52-15-16-53-37)18-27(42)32(45)39-26(17-23-13-14-23)31(44)33(46)38-19-28(43)40-30(35(48)49)25-11-7-4-8-12-25;1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3;1-4-11-24(29(42)31(44)35-17-26(41)37-28(33(46)47)22-14-9-6-10-15-22)36-30(43)25-16-23(40)18-39(25)32(45)27(21-12-7-5-8-13-21)38-34(48)49-19-20(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50);6,8-9,14-15,24,27-29,31-32H,5,7,10-13,16-23H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,50);4,7-8,11-12,22-24,26-27,29-30H,3,5-6,9-10,13-21H2,1-2H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49);6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48);6,9-10,14-15,20-21,24-25,27-28H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,44)(H,36,43)(H,37,41)(H,38,48)(H,46,47)/t26-,27?,28-,29-,31-,32-;28?,29-,31+,32-;26?,27-,29-,30-;23?,24-,26-,27-;24?,25-,27-,28-/m00000/s1
InChIKeyULHAZTKQCIXOKW-NMOPCDIVSA-N
XLogP14.16
TPSA998.39 Ų
H-Bond Donors24
H-Bond Acceptors45
Rotatable Bonds80
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003667.42
LogP ≤ 514.16
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1045

Analyze (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate (CID 161123736) is (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)SCCS2)C1CCCCC1.CCCC(NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is ULHAZTKQCIXOKW-NMOPCDIVSA-N. The full InChI is InChI=1S/C38H55N5O9.C38H55N5O8S2.C37H51N5O9S2.C34H47F2N5O9.C34H47N5O10/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3;1-5-13-28(33(46)35(48)39-21-30(45)41-31(25(4)44)26-14-8-6-9-15-26)40-34(47)29-20-38(52-18-12-19-53-38)23-43(29)36(49)32(27-16-10-7-11-17-27)42-37(50)51-22-24(2)3;1-22(2)20-51-36(50)41-29(24-9-5-3-6-10-24)34(47)42-21-37(52-15-16-53-37)18-27(42)32(45)39-26(17-23-13-14-23)31(44)33(46)38-19-28(43)40-30(35(48)49)25-11-7-4-8-12-25;1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3;1-4-11-24(29(42)31(44)35-17-26(41)37-28(33(46)47)22-14-9-6-10-15-22)36-30(43)25-16-23(40)18-39(25)32(45)27(21-12-7-5-8-13-21)38-34(48)49-19-20(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50);6,8-9,14-15,24,27-29,31-32H,5,7,10-13,16-23H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,50);4,7-8,11-12,22-24,26-27,29-30H,3,5-6,9-10,13-21H2,1-2H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49);6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48);6,9-10,14-15,20-21,24-25,27-28H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,44)(H,36,43)(H,37,41)(H,38,48)(H,46,47)/t26-,27?,28-,29-,31-,32-;28?,29-,31+,32-;26?,27-,29-,30-;23?,24-,26-,27-;24?,25-,27-,28-/m00000/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate?
(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 3667.42 g/mol, XLogP of 14.16, 80 rotatable bonds, 24 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(8S)-7-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 161123736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).