(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C183H271N27O46 — CID 157078713

IUPAC(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C39H58N6O8.C39H59N5O10.C38H58N6O8.C35H51N5O10.C32H45N5O10/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3;1-8-15-27(32(46)34(48)40-21-29(45)42-31(36(50)51)25-18-13-10-14-19-25)41-33(47)28-20-26(54-39(5,6)7)22-44(28)35(49)30(24-16-11-9-12-17-24)43-37(52)53-23-38(2,3)4;1-8-15-27(32(46)34(48)39-21-29(45)41-30(35(49)43(6)7)25-16-11-9-12-17-25)40-33(47)28-20-38(4,5)23-44(28)36(50)31(26-18-13-10-14-19-26)42-37(51)52-22-24(2)3;1-5-12-24(29(43)31(45)36-18-26(42)38-28(33(47)48)22-15-10-7-11-16-22)37-30(44)25-17-23(41)19-40(25)32(46)27(21-13-8-6-9-14-21)39-34(49)50-20-35(2,3)4;1-3-11-22(27(40)29(42)33-17-24(39)35-26(31(44)45)20-14-9-6-10-15-20)34-28(41)23-16-21(38)18-37(23)30(43)25(36-32(46)47-4-2)19-12-7-5-8-13-19/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);10,13-14,18-19,24,26-28,30-31H,8-9,11-12,15-17,20-23H2,1-7H3,(H,40,48)(H,41,47)(H,42,45)(H,43,52)(H,50,51);9,11-12,16-17,24,26-28,30-31H,8,10,13-15,18-23H2,1-7H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51);7,10-11,15-16,21,23-25,27-28,41H,5-6,8-9,12-14,17-20H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,49)(H,47,48);6,9-10,14-15,19,21-23,25-26,38H,3-5,7-8,11-13,16-18H2,1-2H3,(H,33,42)(H,34,41)(H,35,39)(H,36,46)(H,44,45)/t26-,27?,29-,30?,31-,32-;26-,27?,28?,30+,31+;27?,28-,30?,31-;23-,24?,25?,27+,28+;21-,22?,23?,25+,26+/m01011/s1
InChIKeyADGWDHRNERHMDN-YTILZBDMSA-N
MW3585.32 g/mol
LogP11.12
Rot. Bonds78

About (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 157078713) has the molecular formula C183H271N27O46 and a molecular weight of 3585.32 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID157078713
Molecular FormulaC183H271N27O46
Molecular Weight3585.32 g/mol
Exact Mass3582.97
IUPAC Name(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C39H58N6O8.C39H59N5O10.C38H58N6O8.C35H51N5O10.C32H45N5O10/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3;1-8-15-27(32(46)34(48)40-21-29(45)42-31(36(50)51)25-18-13-10-14-19-25)41-33(47)28-20-26(54-39(5,6)7)22-44(28)35(49)30(24-16-11-9-12-17-24)43-37(52)53-23-38(2,3)4;1-8-15-27(32(46)34(48)39-21-29(45)41-30(35(49)43(6)7)25-16-11-9-12-17-25)40-33(47)28-20-38(4,5)23-44(28)36(50)31(26-18-13-10-14-19-26)42-37(51)52-22-24(2)3;1-5-12-24(29(43)31(45)36-18-26(42)38-28(33(47)48)22-15-10-7-11-16-22)37-30(44)25-17-23(41)19-40(25)32(46)27(21-13-8-6-9-14-21)39-34(49)50-20-35(2,3)4;1-3-11-22(27(40)29(42)33-17-24(39)35-26(31(44)45)20-14-9-6-10-15-20)34-28(41)23-16-21(38)18-37(23)30(43)25(36-32(46)47-4-2)19-12-7-5-8-13-19/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);10,13-14,18-19,24,26-28,30-31H,8-9,11-12,15-17,20-23H2,1-7H3,(H,40,48)(H,41,47)(H,42,45)(H,43,52)(H,50,51);9,11-12,16-17,24,26-28,30-31H,8,10,13-15,18-23H2,1-7H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51);7,10-11,15-16,21,23-25,27-28,41H,5-6,8-9,12-14,17-20H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,49)(H,47,48);6,9-10,14-15,19,21-23,25-26,38H,3-5,7-8,11-13,16-18H2,1-2H3,(H,33,42)(H,34,41)(H,35,39)(H,36,46)(H,44,45)/t26-,27?,29-,30?,31-,32-;26-,27?,28?,30+,31+;27?,28-,30?,31-;23-,24?,25?,27+,28+;21-,22?,23?,25+,26+/m01011/s1
InChIKeyADGWDHRNERHMDN-YTILZBDMSA-N
XLogP11.12
TPSA1017.26 Ų
H-Bond Donors25
H-Bond Acceptors43
Rotatable Bonds78
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003585.32
LogP ≤ 511.12
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1043

Analyze (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 157078713) is (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OCC)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)C1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ADGWDHRNERHMDN-YTILZBDMSA-N. The full InChI is InChI=1S/C39H58N6O8.C39H59N5O10.C38H58N6O8.C35H51N5O10.C32H45N5O10/c1-8-15-27(33(47)35(49)40-20-28(46)42-30(36(50)44(6)7)24-16-11-9-12-17-24)41-34(48)32-29-26(39(29,4)5)21-45(32)37(51)31(25-18-13-10-14-19-25)43-38(52)53-22-23(2)3;1-8-15-27(32(46)34(48)40-21-29(45)42-31(36(50)51)25-18-13-10-14-19-25)41-33(47)28-20-26(54-39(5,6)7)22-44(28)35(49)30(24-16-11-9-12-17-24)43-37(52)53-23-38(2,3)4;1-8-15-27(32(46)34(48)39-21-29(45)41-30(35(49)43(6)7)25-16-11-9-12-17-25)40-33(47)28-20-38(4,5)23-44(28)36(50)31(26-18-13-10-14-19-26)42-37(51)52-22-24(2)3;1-5-12-24(29(43)31(45)36-18-26(42)38-28(33(47)48)22-15-10-7-11-16-22)37-30(44)25-17-23(41)19-40(25)32(46)27(21-13-8-6-9-14-21)39-34(49)50-20-35(2,3)4;1-3-11-22(27(40)29(42)33-17-24(39)35-26(31(44)45)20-14-9-6-10-15-20)34-28(41)23-16-21(38)18-37(23)30(43)25(36-32(46)47-4-2)19-12-7-5-8-13-19/h9,11-12,16-17,23,25-27,29-32H,8,10,13-15,18-22H2,1-7H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52);10,13-14,18-19,24,26-28,30-31H,8-9,11-12,15-17,20-23H2,1-7H3,(H,40,48)(H,41,47)(H,42,45)(H,43,52)(H,50,51);9,11-12,16-17,24,26-28,30-31H,8,10,13-15,18-23H2,1-7H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51);7,10-11,15-16,21,23-25,27-28,41H,5-6,8-9,12-14,17-20H2,1-4H3,(H,36,45)(H,37,44)(H,38,42)(H,39,49)(H,47,48);6,9-10,14-15,19,21-23,25-26,38H,3-5,7-8,11-13,16-18H2,1-2H3,(H,33,42)(H,34,41)(H,35,39)(H,36,46)(H,44,45)/t26-,27?,29-,30?,31-,32-;26-,27?,28?,30+,31+;27?,28-,30?,31-;23-,24?,25?,27+,28+;21-,22?,23?,25+,26+/m01011/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 3585.32 g/mol, XLogP of 11.12, 78 rotatable bonds, 25 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(4R)-1-[(2S)-2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 157078713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).