3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide

C252H331Cl6N27O49 — CID 159831352

IUPAC3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
SMILESCCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CNC(=O)C1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1Cc1ccccc1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1ccccn1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1cccnc1
InChIInChI=1S/C45H57ClN4O8.2C43H54ClN5O8.C41H57ClN4O8.C40H54ClN5O9.C40H55ClN4O8/c1-27(42(55)43-40(58-43)25-30-9-5-4-6-10-30)23-38(53)36(11-7-8-21-47)49-44(56)28(2)24-39(54)41(29(3)51)50-45(57)34(20-22-48)26-37(52)33-14-12-31(13-15-33)32-16-18-35(46)19-17-32;1-25(39(54)41-40(57-41)34-9-5-7-21-47-34)22-36(52)33(8-4-6-19-45)48-42(55)26(2)23-37(53)38(27(3)50)49-43(56)31(18-20-46)24-35(51)30-12-10-28(11-13-30)29-14-16-32(44)17-15-29;1-25(39(54)41-40(57-41)32-7-6-20-47-24-32)21-36(52)34(8-4-5-18-45)48-42(55)26(2)22-37(53)38(27(3)50)49-43(56)31(17-19-46)23-35(51)30-11-9-28(10-12-30)29-13-15-33(44)16-14-29;1-5-8-36-39(54-36)38(51)24(2)21-34(49)32(9-6-7-19-43)45-40(52)25(3)22-35(50)37(26(4)47)46-41(53)30(18-20-44)23-33(48)29-12-10-27(11-13-29)28-14-16-31(42)17-15-28;1-22(35(51)36-37(55-36)40(54)44-4)19-32(49)30(7-5-6-17-42)45-38(52)23(2)20-33(50)34(24(3)47)46-39(53)28(16-18-43)21-31(48)27-10-8-25(9-11-27)26-12-14-29(41)15-13-26;1-5-35-38(53-35)37(50)23(2)20-33(48)31(8-6-7-18-42)44-39(51)24(3)21-34(49)36(25(4)46)45-40(52)29(17-19-43)22-32(47)28-11-9-26(10-12-28)27-13-15-30(41)16-14-27/h4-6,9-10,12-19,27-29,34,36,40-41,43,51H,7-8,11,20-26,47-48H2,1-3H3,(H,49,56)(H,50,57);5,7,9-17,21,25-27,31,33,38,40-41,50H,4,6,8,18-20,22-24,45-46H2,1-3H3,(H,48,55)(H,49,56);6-7,9-16,20,24-27,31,34,38,40-41,50H,4-5,8,17-19,21-23,45-46H2,1-3H3,(H,48,55)(H,49,56);10-17,24-26,30,32,36-37,39,47H,5-9,18-23,43-44H2,1-4H3,(H,45,52)(H,46,53);8-15,22-24,28,30,34,36-37,47H,5-7,16-21,42-43H2,1-4H3,(H,44,54)(H,45,52)(H,46,53);9-16,23-25,29,31,35-36,38,46H,5-8,17-22,42-43H2,1-4H3,(H,44,51)(H,45,52)/t27-,28-,29-,34-,36+,40?,41+,43?;25-,26-,27-,31-,33+,38+,40?,41?;25-,26-,27-,31-,34+,38+,40?,41?;24-,25-,26-,30-,32+,36?,37+,39?;22-,23-,24-,28-,30+,34+,36?,37?;23-,24-,25-,29-,31+,35?,36+,38?/m111111/s1
InChIKeyNNMRSYJLXPVVDL-FWHHDKAKSA-N
MW4735.28 g/mol
LogP24.04
Rot. Bonds146

About 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide

3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 159831352) has the molecular formula C252H331Cl6N27O49 and a molecular weight of 4735.28 g/mol. Its IUPAC name is 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

Compound Name3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
PubChem CID159831352
Molecular FormulaC252H331Cl6N27O49
Molecular Weight4735.28 g/mol
Exact Mass4729.24
IUPAC Name3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
SMILESCCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CNC(=O)C1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1Cc1ccccc1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1ccccn1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1cccnc1
InChIInChI=1S/C45H57ClN4O8.2C43H54ClN5O8.C41H57ClN4O8.C40H54ClN5O9.C40H55ClN4O8/c1-27(42(55)43-40(58-43)25-30-9-5-4-6-10-30)23-38(53)36(11-7-8-21-47)49-44(56)28(2)24-39(54)41(29(3)51)50-45(57)34(20-22-48)26-37(52)33-14-12-31(13-15-33)32-16-18-35(46)19-17-32;1-25(39(54)41-40(57-41)34-9-5-7-21-47-34)22-36(52)33(8-4-6-19-45)48-42(55)26(2)23-37(53)38(27(3)50)49-43(56)31(18-20-46)24-35(51)30-12-10-28(11-13-30)29-14-16-32(44)17-15-29;1-25(39(54)41-40(57-41)32-7-6-20-47-24-32)21-36(52)34(8-4-5-18-45)48-42(55)26(2)22-37(53)38(27(3)50)49-43(56)31(17-19-46)23-35(51)30-11-9-28(10-12-30)29-13-15-33(44)16-14-29;1-5-8-36-39(54-36)38(51)24(2)21-34(49)32(9-6-7-19-43)45-40(52)25(3)22-35(50)37(26(4)47)46-41(53)30(18-20-44)23-33(48)29-12-10-27(11-13-29)28-14-16-31(42)17-15-28;1-22(35(51)36-37(55-36)40(54)44-4)19-32(49)30(7-5-6-17-42)45-38(52)23(2)20-33(50)34(24(3)47)46-39(53)28(16-18-43)21-31(48)27-10-8-25(9-11-27)26-12-14-29(41)15-13-26;1-5-35-38(53-35)37(50)23(2)20-33(48)31(8-6-7-18-42)44-39(51)24(3)21-34(49)36(25(4)46)45-40(52)29(17-19-43)22-32(47)28-11-9-26(10-12-28)27-13-15-30(41)16-14-27/h4-6,9-10,12-19,27-29,34,36,40-41,43,51H,7-8,11,20-26,47-48H2,1-3H3,(H,49,56)(H,50,57);5,7,9-17,21,25-27,31,33,38,40-41,50H,4,6,8,18-20,22-24,45-46H2,1-3H3,(H,48,55)(H,49,56);6-7,9-16,20,24-27,31,34,38,40-41,50H,4-5,8,17-19,21-23,45-46H2,1-3H3,(H,48,55)(H,49,56);10-17,24-26,30,32,36-37,39,47H,5-9,18-23,43-44H2,1-4H3,(H,45,52)(H,46,53);8-15,22-24,28,30,34,36-37,47H,5-7,16-21,42-43H2,1-4H3,(H,44,54)(H,45,52)(H,46,53);9-16,23-25,29,31,35-36,38,46H,5-8,17-22,42-43H2,1-4H3,(H,44,51)(H,45,52)/t27-,28-,29-,34-,36+,40?,41+,43?;25-,26-,27-,31-,33+,38+,40?,41?;25-,26-,27-,31-,34+,38+,40?,41?;24-,25-,26-,30-,32+,36?,37+,39?;22-,23-,24-,28-,30+,34+,36?,37?;23-,24-,25-,29-,31+,35?,36+,38?/m111111/s1
InChIKeyNNMRSYJLXPVVDL-FWHHDKAKSA-N
XLogP24.04
TPSA1322.56 Ų
H-Bond Donors31
H-Bond Acceptors63
Rotatable Bonds146
Heavy Atoms334
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004735.28
LogP ≤ 524.04
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1063

Analyze 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide with MolForge

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Related Compounds

(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158121168
(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[6-(4-butylphenyl)-3-pyridinyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 157359311
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
(2R,5S)-9-amino-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-1,4-dioxononan-5-yl]-2-methyl-4-oxononanamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(1,3-benzoxazol-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2S)-2-(aminomethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(1,3-oxazol-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 159519278
lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide
CID 162052691
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
CID 160952450
[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
CID 159025022
[(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid
CID 158952853
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 158432019

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?
The IUPAC name of 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 159831352) is 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide.
What is the SMILES notation for 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?
The canonical SMILES for 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is CCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCC1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CNC(=O)C1OC1C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1Cc1ccccc1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1ccccn1.C[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C1OC1c1cccnc1.
What is the InChIKey of 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?
The InChIKey is NNMRSYJLXPVVDL-FWHHDKAKSA-N. The full InChI is InChI=1S/C45H57ClN4O8.2C43H54ClN5O8.C41H57ClN4O8.C40H54ClN5O9.C40H55ClN4O8/c1-27(42(55)43-40(58-43)25-30-9-5-4-6-10-30)23-38(53)36(11-7-8-21-47)49-44(56)28(2)24-39(54)41(29(3)51)50-45(57)34(20-22-48)26-37(52)33-14-12-31(13-15-33)32-16-18-35(46)19-17-32;1-25(39(54)41-40(57-41)34-9-5-7-21-47-34)22-36(52)33(8-4-6-19-45)48-42(55)26(2)23-37(53)38(27(3)50)49-43(56)31(18-20-46)24-35(51)30-12-10-28(11-13-30)29-14-16-32(44)17-15-29;1-25(39(54)41-40(57-41)32-7-6-20-47-24-32)21-36(52)34(8-4-5-18-45)48-42(55)26(2)22-37(53)38(27(3)50)49-43(56)31(17-19-46)23-35(51)30-11-9-28(10-12-30)29-13-15-33(44)16-14-29;1-5-8-36-39(54-36)38(51)24(2)21-34(49)32(9-6-7-19-43)45-40(52)25(3)22-35(50)37(26(4)47)46-41(53)30(18-20-44)23-33(48)29-12-10-27(11-13-29)28-14-16-31(42)17-15-28;1-22(35(51)36-37(55-36)40(54)44-4)19-32(49)30(7-5-6-17-42)45-38(52)23(2)20-33(50)34(24(3)47)46-39(53)28(16-18-43)21-31(48)27-10-8-25(9-11-27)26-12-14-29(41)15-13-26;1-5-35-38(53-35)37(50)23(2)20-33(48)31(8-6-7-18-42)44-39(51)24(3)21-34(49)36(25(4)46)45-40(52)29(17-19-43)22-32(47)28-11-9-26(10-12-28)27-13-15-30(41)16-14-27/h4-6,9-10,12-19,27-29,34,36,40-41,43,51H,7-8,11,20-26,47-48H2,1-3H3,(H,49,56)(H,50,57);5,7,9-17,21,25-27,31,33,38,40-41,50H,4,6,8,18-20,22-24,45-46H2,1-3H3,(H,48,55)(H,49,56);6-7,9-16,20,24-27,31,34,38,40-41,50H,4-5,8,17-19,21-23,45-46H2,1-3H3,(H,48,55)(H,49,56);10-17,24-26,30,32,36-37,39,47H,5-9,18-23,43-44H2,1-4H3,(H,45,52)(H,46,53);8-15,22-24,28,30,34,36-37,47H,5-7,16-21,42-43H2,1-4H3,(H,44,54)(H,45,52)(H,46,53);9-16,23-25,29,31,35-36,38,46H,5-8,17-22,42-43H2,1-4H3,(H,44,51)(H,45,52)/t27-,28-,29-,34-,36+,40?,41+,43?;25-,26-,27-,31-,33+,38+,40?,41?;25-,26-,27-,31-,34+,38+,40?,41?;24-,25-,26-,30-,32+,36?,37+,39?;22-,23-,24-,28-,30+,34+,36?,37?;23-,24-,25-,29-,31+,35?,36+,38?/m111111/s1.
What are the key properties of 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide?
3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 4735.28 g/mol, XLogP of 24.04, 146 rotatable bonds, 31 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxononanoyl]-N-methyloxirane-2-carboxamide;(2R,5S,6R)-N-[(2R,5S)-9-amino-1-(3-benzyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-1-(3-ethyloxiran-2-yl)-2-methyl-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-propyloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-2-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1,4-dioxo-1-(3-pyridin-3-yloxiran-2-yl)nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 159831352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).