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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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

C188H277N29O43 — CID 157178627

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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1)[C@H]1CC1C)C2(C)C)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]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)[C@@H]2C(=O)OCC)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)[C@H]2C(=O)OCC)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/2C40H58N6O10.C40H58N6O8.C36H56N6O8.C32H47N5O7/c2*1-7-15-27(34(48)36(50)41-20-28(47)43-31(37(51)45(5)6)24-16-11-9-12-17-24)42-35(49)33-29-26(30(29)39(53)55-8-2)21-46(33)38(52)32(25-18-13-10-14-19-25)44-40(54)56-22-23(3)4;1-22(2)21-54-39(53)44-31(25-16-12-9-13-17-25)38(52)46-20-27-29(40(27,4)5)33(46)35(49)43-32(26-18-23(26)3)34(48)36(50)41-19-28(47)42-30(37(51)45(6)7)24-14-10-8-11-15-24;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/h2*9,11-12,16-17,23,25-27,29-33H,7-8,10,13-15,18-22H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,54);8,10-11,14-15,22-23,25-27,29-33H,9,12-13,16-21H2,1-7H3,(H,41,50)(H,42,47)(H,43,49)(H,44,53);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)/t26-,27?,29+,30+,31?,32-,33-;26-,27?,29+,30-,31?,32-,33-;23?,26-,27-,29-,30?,31-,32-,33-;24-,25-,27?,29+;22?,23-,25-,26?/m00000/s1
InChIKeyAOHUMYQAIRAQFX-AGDMUAIASA-N
MW3631.44 g/mol
LogP10.33
Rot. Bonds80

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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 157178627) has the molecular formula C188H277N29O43 and a molecular weight of 3631.44 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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 CID157178627
Molecular FormulaC188H277N29O43
Molecular Weight3631.44 g/mol
Exact Mass3629.04
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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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
SMILESCC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1)[C@H]1CC1C)C2(C)C)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]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)[C@@H]2C(=O)OCC)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)[C@H]2C(=O)OCC)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/2C40H58N6O10.C40H58N6O8.C36H56N6O8.C32H47N5O7/c2*1-7-15-27(34(48)36(50)41-20-28(47)43-31(37(51)45(5)6)24-16-11-9-12-17-24)42-35(49)33-29-26(30(29)39(53)55-8-2)21-46(33)38(52)32(25-18-13-10-14-19-25)44-40(54)56-22-23(3)4;1-22(2)21-54-39(53)44-31(25-16-12-9-13-17-25)38(52)46-20-27-29(40(27,4)5)33(46)35(49)43-32(26-18-23(26)3)34(48)36(50)41-19-28(47)42-30(37(51)45(6)7)24-14-10-8-11-15-24;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/h2*9,11-12,16-17,23,25-27,29-33H,7-8,10,13-15,18-22H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,54);8,10-11,14-15,22-23,25-27,29-33H,9,12-13,16-21H2,1-7H3,(H,41,50)(H,42,47)(H,43,49)(H,44,53);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)/t26-,27?,29+,30+,31?,32-,33-;26-,27?,29+,30-,31?,32-,33-;23?,26-,27-,29-,30?,31-,32-,33-;24-,25-,27?,29+;22?,23-,25-,26?/m00000/s1
InChIKeyAOHUMYQAIRAQFX-AGDMUAIASA-N
XLogP10.33
TPSA959.89 Ų
H-Bond Donors21
H-Bond Acceptors43
Rotatable Bonds80
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003631.44
LogP ≤ 510.33
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1043

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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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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Frequently Asked Questions

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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 157178627) 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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 CC(C)COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1)[C@H]1CC1C)C2(C)C)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]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)[C@@H]2C(=O)OCC)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)[C@H]2C(=O)OCC)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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 AOHUMYQAIRAQFX-AGDMUAIASA-N. The full InChI is InChI=1S/2C40H58N6O10.C40H58N6O8.C36H56N6O8.C32H47N5O7/c2*1-7-15-27(34(48)36(50)41-20-28(47)43-31(37(51)45(5)6)24-16-11-9-12-17-24)42-35(49)33-29-26(30(29)39(53)55-8-2)21-46(33)38(52)32(25-18-13-10-14-19-25)44-40(54)56-22-23(3)4;1-22(2)21-54-39(53)44-31(25-16-12-9-13-17-25)38(52)46-20-27-29(40(27,4)5)33(46)35(49)43-32(26-18-23(26)3)34(48)36(50)41-19-28(47)42-30(37(51)45(6)7)24-14-10-8-11-15-24;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/h2*9,11-12,16-17,23,25-27,29-33H,7-8,10,13-15,18-22H2,1-6H3,(H,41,50)(H,42,49)(H,43,47)(H,44,54);8,10-11,14-15,22-23,25-27,29-33H,9,12-13,16-21H2,1-7H3,(H,41,50)(H,42,47)(H,43,49)(H,44,53);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)/t26-,27?,29+,30+,31?,32-,33-;26-,27?,29+,30-,31?,32-,33-;23?,26-,27-,29-,30?,31-,32-,33-;24-,25-,27?,29+;22?,23-,25-,26?/m00000/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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 3631.44 g/mol, XLogP of 10.33, 80 rotatable bonds, 21 hydrogen bond donors, and 43 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;ethyl (1R,2S,5S,6S)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;ethyl (1R,2S,5S,6R)-3-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate;2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[[(1S)-3-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-[(1S)-2-methylcyclopropyl]-2,3-dioxopropyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 157178627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).