(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide

C264H461ClN24O46S8 — CID 158849670

IUPAC(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@@H](CSCCN(C)C)Cc1ccccc1.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCN(C(C)C)C(C)C.CCN(C)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.CCN(CC)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H63N3O6S.C34H59N3O6S.2C33H57N3O6S.C32H54ClN3O6S.C32H61N3O6S.C32H55N3O6S.C32H55N3O4S/c1-25(2)20-33(40)34(41)32(22-30-16-12-9-13-17-30)38-35(42)28(7)23-37-36(43)31(21-29-14-10-8-11-15-29)24-46(44,45)19-18-39(26(3)4)27(5)6;1-6-37(7-2)18-19-44(42,43)24-29(21-27-14-10-8-11-15-27)34(41)35-23-26(5)33(40)36-30(22-28-16-12-9-13-17-28)32(39)31(38)20-25(3)4;1-24(2)19-30(37)31(38)29(21-27-15-10-7-11-16-27)35-32(39)25(3)22-34-33(40)28(20-26-13-8-6-9-14-26)23-43(41,42)18-12-17-36(4)5;1-6-36(5)17-18-43(41,42)23-28(20-26-13-9-7-10-14-26)33(40)34-22-25(4)32(39)35-29(21-27-15-11-8-12-16-27)31(38)30(37)19-24(2)3;1-22(2)16-29(37)30(38)28(19-24-10-7-6-8-11-24)35-31(39)23(3)20-34-32(40)26(17-25-12-9-13-27(33)18-25)21-43(41,42)15-14-36(4)5;2*1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(19-25-12-8-6-9-13-25)22-42(40,41)17-16-35(4)5;1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(22-40-17-16-35(4)5)19-25-12-8-6-9-13-25/h8,10-11,14-15,25-28,30-34,40-41H,9,12-13,16-24H2,1-7H3,(H,37,43)(H,38,42);8,10-11,14-15,25-26,28-32,38-39H,6-7,9,12-13,16-24H2,1-5H3,(H,35,41)(H,36,40);6,8-9,13-14,24-25,27-31,37-38H,7,10-12,15-23H2,1-5H3,(H,34,40)(H,35,39);7,9-10,13-14,24-25,27-31,37-38H,6,8,11-12,15-23H2,1-5H3,(H,34,40)(H,35,39);9,12-13,18,22-24,26,28-30,37-38H,6-8,10-11,14-17,19-21H2,1-5H3,(H,34,40)(H,35,39);23-30,36-37H,6-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38)/t28-,31-,32+,33+,34-;26-,29-,30+,31+,32-;2*25-,28-,29+,30+,31-;23-,26-,28+,29+,30-;24-,27-,28+,29+,30-;24-,27?,28+,29+,30-;24-,27-,28+,29+,30-/m11111111/s1
InChIKeyIZHBLESASKQLKM-REZFJFDOSA-N
MW4999.70 g/mol
LogP28.19
Rot. Bonds150

About (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide

(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide (PubChem CID 158849670) has the molecular formula C264H461ClN24O46S8 and a molecular weight of 4999.70 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide
PubChem CID158849670
Molecular FormulaC264H461ClN24O46S8
Molecular Weight4999.70 g/mol
Exact Mass4995.19
IUPAC Name(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@@H](CSCCN(C)C)Cc1ccccc1.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCN(C(C)C)C(C)C.CCN(C)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.CCN(CC)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H63N3O6S.C34H59N3O6S.2C33H57N3O6S.C32H54ClN3O6S.C32H61N3O6S.C32H55N3O6S.C32H55N3O4S/c1-25(2)20-33(40)34(41)32(22-30-16-12-9-13-17-30)38-35(42)28(7)23-37-36(43)31(21-29-14-10-8-11-15-29)24-46(44,45)19-18-39(26(3)4)27(5)6;1-6-37(7-2)18-19-44(42,43)24-29(21-27-14-10-8-11-15-27)34(41)35-23-26(5)33(40)36-30(22-28-16-12-9-13-17-28)32(39)31(38)20-25(3)4;1-24(2)19-30(37)31(38)29(21-27-15-10-7-11-16-27)35-32(39)25(3)22-34-33(40)28(20-26-13-8-6-9-14-26)23-43(41,42)18-12-17-36(4)5;1-6-36(5)17-18-43(41,42)23-28(20-26-13-9-7-10-14-26)33(40)34-22-25(4)32(39)35-29(21-27-15-11-8-12-16-27)31(38)30(37)19-24(2)3;1-22(2)16-29(37)30(38)28(19-24-10-7-6-8-11-24)35-31(39)23(3)20-34-32(40)26(17-25-12-9-13-27(33)18-25)21-43(41,42)15-14-36(4)5;2*1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(19-25-12-8-6-9-13-25)22-42(40,41)17-16-35(4)5;1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(22-40-17-16-35(4)5)19-25-12-8-6-9-13-25/h8,10-11,14-15,25-28,30-34,40-41H,9,12-13,16-24H2,1-7H3,(H,37,43)(H,38,42);8,10-11,14-15,25-26,28-32,38-39H,6-7,9,12-13,16-24H2,1-5H3,(H,35,41)(H,36,40);6,8-9,13-14,24-25,27-31,37-38H,7,10-12,15-23H2,1-5H3,(H,34,40)(H,35,39);7,9-10,13-14,24-25,27-31,37-38H,6,8,11-12,15-23H2,1-5H3,(H,34,40)(H,35,39);9,12-13,18,22-24,26,28-30,37-38H,6-8,10-11,14-17,19-21H2,1-5H3,(H,34,40)(H,35,39);23-30,36-37H,6-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38)/t28-,31-,32+,33+,34-;26-,29-,30+,31+,32-;2*25-,28-,29+,30+,31-;23-,26-,28+,29+,30-;24-,27-,28+,29+,30-;24-,27?,28+,29+,30-;24-,27-,28+,29+,30-/m11111111/s1
InChIKeyIZHBLESASKQLKM-REZFJFDOSA-N
XLogP28.19
TPSA1054.18 Ų
H-Bond Donors32
H-Bond Acceptors55
Rotatable Bonds150
Heavy Atoms343
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004999.70
LogP ≤ 528.19
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1055

Analyze (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894
2-benzyl-N-[(2R)-3-[[(3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-propan-2-ylsulfonylpropanamide
CID 163915221
(2S)-2-[[2-benzyl-3-[2-[benzyl(ethyl)amino]ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59968519
(2S)-2-[[2-benzyl-3-[2-(dimethylamino)ethylsulfonyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]hex-5-ynamide
CID 59968521
2-[(4-chlorophenyl)methyl]-N-[3-[(1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl)amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfinyl]propanamide
CID 21348267
(2S)-2-[[2-benzyl-3-[methyl-[2-(methylamino)ethyl]sulfamoyl]propanoyl]amino]-N-[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 59932784
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxynon-8-yn-2-yl]pent-4-ynamide
CID 10129459
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
(2S)-2-[[(2S)-2-benzyl-3-[2-(diethylamino)ethyl-methylsulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl]pent-4-ynamide
CID 59118932
2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide;2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxyhex-5-en-2-yl]amino]-1-oxopent-4-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide;2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(diethylamino)ethyl]-N'-methylbutanediamide;2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide;2-benzyl-N-[(2S)-1-[[(3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohex-4-yn-2-yl]-N'-[2-[ethyl(methyl)amino]ethyl]-N'-methylbutanediamide
CID 162033495
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide?
The IUPAC name of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide (CID 158849670) is (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide.
What is the SMILES notation for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide?
The canonical SMILES for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)C(Cc1ccccc1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@@H](CSCCN(C)C)Cc1ccccc1.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](CC1CCCCC1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1cccc(Cl)c1)CS(=O)(=O)CCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCCN(C)C.CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)CCN(C(C)C)C(C)C.CCN(C)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.CCN(CC)CCS(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide?
The InChIKey is IZHBLESASKQLKM-REZFJFDOSA-N. The full InChI is InChI=1S/C36H63N3O6S.C34H59N3O6S.2C33H57N3O6S.C32H54ClN3O6S.C32H61N3O6S.C32H55N3O6S.C32H55N3O4S/c1-25(2)20-33(40)34(41)32(22-30-16-12-9-13-17-30)38-35(42)28(7)23-37-36(43)31(21-29-14-10-8-11-15-29)24-46(44,45)19-18-39(26(3)4)27(5)6;1-6-37(7-2)18-19-44(42,43)24-29(21-27-14-10-8-11-15-27)34(41)35-23-26(5)33(40)36-30(22-28-16-12-9-13-17-28)32(39)31(38)20-25(3)4;1-24(2)19-30(37)31(38)29(21-27-15-10-7-11-16-27)35-32(39)25(3)22-34-33(40)28(20-26-13-8-6-9-14-26)23-43(41,42)18-12-17-36(4)5;1-6-36(5)17-18-43(41,42)23-28(20-26-13-9-7-10-14-26)33(40)34-22-25(4)32(39)35-29(21-27-15-11-8-12-16-27)31(38)30(37)19-24(2)3;1-22(2)16-29(37)30(38)28(19-24-10-7-6-8-11-24)35-31(39)23(3)20-34-32(40)26(17-25-12-9-13-27(33)18-25)21-43(41,42)15-14-36(4)5;2*1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(19-25-12-8-6-9-13-25)22-42(40,41)17-16-35(4)5;1-23(2)18-29(36)30(37)28(20-26-14-10-7-11-15-26)34-31(38)24(3)21-33-32(39)27(22-40-17-16-35(4)5)19-25-12-8-6-9-13-25/h8,10-11,14-15,25-28,30-34,40-41H,9,12-13,16-24H2,1-7H3,(H,37,43)(H,38,42);8,10-11,14-15,25-26,28-32,38-39H,6-7,9,12-13,16-24H2,1-5H3,(H,35,41)(H,36,40);6,8-9,13-14,24-25,27-31,37-38H,7,10-12,15-23H2,1-5H3,(H,34,40)(H,35,39);7,9-10,13-14,24-25,27-31,37-38H,6,8,11-12,15-23H2,1-5H3,(H,34,40)(H,35,39);9,12-13,18,22-24,26,28-30,37-38H,6-8,10-11,14-17,19-21H2,1-5H3,(H,34,40)(H,35,39);23-30,36-37H,6-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38);6,8-9,12-13,23-24,26-30,36-37H,7,10-11,14-22H2,1-5H3,(H,33,39)(H,34,38)/t28-,31-,32+,33+,34-;26-,29-,30+,31+,32-;2*25-,28-,29+,30+,31-;23-,26-,28+,29+,30-;24-,27-,28+,29+,30-;24-,27?,28+,29+,30-;24-,27-,28+,29+,30-/m11111111/s1.
What are the key properties of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide?
(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide has a molecular weight of 4999.70 g/mol, XLogP of 28.19, 150 rotatable bonds, 32 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(diethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfanyl]propanamide;2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[3-(dimethylamino)propylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[di(propan-2-yl)amino]ethylsulfonyl]propanamide;(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-[ethyl(methyl)amino]ethylsulfonyl]propanamide;(2S)-2-[(3-chlorophenyl)methyl]-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide;(2S)-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-methyl-3-oxopropyl]-2-(cyclohexylmethyl)-3-[2-(dimethylamino)ethylsulfonyl]propanamide is sourced from PubChem (CID 158849670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).