2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C218H326N32O53 — CID 157268513

IUPAC2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](C(C)=O)C(=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)N[C@@H](CO)C(=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)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C38H57N5O10.C38H55N5O10.C37H56N6O8.C37H55N5O10.C36H56N6O8.C32H47N5O7/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3;1-7-14-26(31(45)34(48)40-28(23(4)44)33(47)41-30(36(50)51)25-17-12-9-13-18-25)39-32(46)27-19-38(5,6)21-43(27)35(49)29(24-15-10-8-11-16-24)42-37(52)53-20-22(2)3;1-7-14-27(32(45)34(47)38-21-28(44)40-29(35(48)42(5)6)25-15-10-8-11-16-25)39-33(46)31-24(4)19-20-43(31)36(49)30(26-17-12-9-13-18-26)41-37(50)51-22-23(2)3;1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3;1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3;1-5-12-22(27(39)29(41)34-18-24(38)36-26(31(43)44)21-15-10-7-11-16-21)35-28(40)23-17-32(2,3)19-37(23)30(42)25(33-4)20-13-8-6-9-14-20/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50);9,12-13,17-18,22,24,26-30H,7-8,10-11,14-16,19-21H2,1-6H3,(H,39,46)(H,40,48)(H,41,47)(H,42,52)(H,50,51);8,10-11,15-16,23-24,26-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50);12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);7,10-11,15-16,20,22-23,25-26,33H,5-6,8-9,12-14,17-19H2,1-4H3,(H,34,41)(H,35,40)(H,36,38)(H,43,44)/t2*26?,27-,28-,29-,30-;24-,27?,29?,30-,31-;25?,26-,27-,28-,29-;24-,25-,27?,29+;22?,23-,25-,26?/m000000/s1
InChIKeyAYGOTPNRJMZICM-PLIZKWMISA-N
MW4243.18 g/mol
LogP14.40
Rot. Bonds97

About 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 157268513) has the molecular formula C218H326N32O53 and a molecular weight of 4243.18 g/mol. Its IUPAC name is 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID157268513
Molecular FormulaC218H326N32O53
Molecular Weight4243.18 g/mol
Exact Mass4240.38
IUPAC Name2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](C(C)=O)C(=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)N[C@@H](CO)C(=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)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C38H57N5O10.C38H55N5O10.C37H56N6O8.C37H55N5O10.C36H56N6O8.C32H47N5O7/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3;1-7-14-26(31(45)34(48)40-28(23(4)44)33(47)41-30(36(50)51)25-17-12-9-13-18-25)39-32(46)27-19-38(5,6)21-43(27)35(49)29(24-15-10-8-11-16-24)42-37(52)53-20-22(2)3;1-7-14-27(32(45)34(47)38-21-28(44)40-29(35(48)42(5)6)25-15-10-8-11-16-25)39-33(46)31-24(4)19-20-43(31)36(49)30(26-17-12-9-13-18-26)41-37(50)51-22-23(2)3;1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3;1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3;1-5-12-22(27(39)29(41)34-18-24(38)36-26(31(43)44)21-15-10-7-11-16-21)35-28(40)23-17-32(2,3)19-37(23)30(42)25(33-4)20-13-8-6-9-14-20/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50);9,12-13,17-18,22,24,26-30H,7-8,10-11,14-16,19-21H2,1-6H3,(H,39,46)(H,40,48)(H,41,47)(H,42,52)(H,50,51);8,10-11,15-16,23-24,26-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50);12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);7,10-11,15-16,20,22-23,25-26,33H,5-6,8-9,12-14,17-19H2,1-4H3,(H,34,41)(H,35,40)(H,36,38)(H,43,44)/t2*26?,27-,28-,29-,30-;24-,27?,29?,30-,31-;25?,26-,27-,28-,29-;24-,25-,27?,29+;22?,23-,25-,26?/m000000/s1
InChIKeyAYGOTPNRJMZICM-PLIZKWMISA-N
XLogP14.40
TPSA1188.11 Ų
H-Bond Donors29
H-Bond Acceptors50
Rotatable Bonds97
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004243.18
LogP ≤ 514.40
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1050

Analyze 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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What is the IUPAC name of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 157268513) is 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](C(C)=O)C(=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)N[C@@H](CO)C(=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)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.
What is the InChIKey of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AYGOTPNRJMZICM-PLIZKWMISA-N. The full InChI is InChI=1S/C38H57N5O10.C38H55N5O10.C37H56N6O8.C37H55N5O10.C36H56N6O8.C32H47N5O7/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3;1-7-14-26(31(45)34(48)40-28(23(4)44)33(47)41-30(36(50)51)25-17-12-9-13-18-25)39-32(46)27-19-38(5,6)21-43(27)35(49)29(24-15-10-8-11-16-24)42-37(52)53-20-22(2)3;1-7-14-27(32(45)34(47)38-21-28(44)40-29(35(48)42(5)6)25-15-10-8-11-16-25)39-33(46)31-24(4)19-20-43(31)36(49)30(26-17-12-9-13-18-26)41-37(50)51-22-23(2)3;1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3;1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3;1-5-12-22(27(39)29(41)34-18-24(38)36-26(31(43)44)21-15-10-7-11-16-21)35-28(40)23-17-32(2,3)19-37(23)30(42)25(33-4)20-13-8-6-9-14-20/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50);9,12-13,17-18,22,24,26-30H,7-8,10-11,14-16,19-21H2,1-6H3,(H,39,46)(H,40,48)(H,41,47)(H,42,52)(H,50,51);8,10-11,15-16,23-24,26-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50);8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50);12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49);7,10-11,15-16,20,22-23,25-26,33H,5-6,8-9,12-14,17-19H2,1-4H3,(H,34,41)(H,35,40)(H,36,38)(H,43,44)/t2*26?,27-,28-,29-,30-;24-,27?,29?,30-,31-;25?,26-,27-,28-,29-;24-,25-,27?,29+;22?,23-,25-,26?/m000000/s1.
What are the key properties of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 4243.18 g/mol, XLogP of 14.40, 97 rotatable bonds, 29 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(methylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-hydroxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid;(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-oxobutanoyl]amino]-2-phenylacetic acid;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157268513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).