(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
C237H357N35O35S7 — CID 159429808
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C37H55N5O5S.C36H53N5O5S.C35H53N5O5S.2C34H51N5O5S.C33H49N5O5S.C28H45N5O5S/c1-24(2)29(22-25(3)32(43)41-48(46,47)23-26-16-18-28(19-17-26)37(38)20-21-37)42(10)34(45)31(35(4,5)6)40-33(44)30(39-9)36(7,8)27-14-12-11-13-15-27;1-23(2)28(22-24(3)31(42)40-47(45,46)27-18-16-26(17-19-27)36(37)20-21-36)41(10)33(44)30(34(4,5)6)39-32(43)29(38-9)35(7,8)25-14-12-11-13-15-25;1-23(2)28(20-24(3)31(41)39-46(44,45)22-26-18-16-25(21-36)17-19-26)40(10)33(43)30(34(4,5)6)38-32(42)29(37-9)35(7,8)27-14-12-11-13-15-27;1-22(2)27(20-23(3)30(40)38-45(43,44)21-24-16-18-26(35)19-17-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-22(2)27(20-23(3)30(40)38-45(43,44)26-18-16-24(21-35)17-19-26)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-21(2)26(20-22(3)29(39)37-44(42,43)25-18-16-24(34)17-19-25)38(10)31(41)28(32(4,5)6)36-30(40)27(35-9)33(7,8)23-14-12-11-13-15-23;1-8-19(4)25(30-27(35)23-11-9-10-16-32(23)6)28(36)33(7)24(18(2)3)17-20(5)26(34)31-39(37,38)22-14-12-21(29)13-15-22/h11-19,22,24,29-31,39H,20-21,23,38H2,1-10H3,(H,40,44)(H,41,43);11-19,22-23,28-30,38H,20-21,37H2,1-10H3,(H,39,43)(H,40,42);11-20,23,28-30,37H,21-22,36H2,1-10H3,(H,38,42)(H,39,41);2*11-20,22,27-29,36H,21,35H2,1-10H3,(H,37,41)(H,38,40);11-21,26-28,35H,34H2,1-10H3,(H,36,40)(H,37,39);12-15,17-19,23-25H,8-11,16,29H2,1-7H3,(H,30,35)(H,31,34)/b25-22+;24-22+;24-20+;2*23-20+;22-20+;20-17+/t29-,30-,31?;2*28-,29-,30?;27-,28-,29?;27-,28-,29-;26-,27-,28?;19-,23+,24+,25-/m1111110/s1
InChIKeyLQVNUWUTHKZANF-AMKRMVJDSA-N
MW4481.14 g/mol
LogP25.02
Rot. Bonds90
About (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 159429808) has the molecular formula C237H357N35O35S7 and a molecular weight of 4481.14 g/mol. Its IUPAC name is (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.
Molecular Properties
| Compound Name | (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide |
|---|---|
| PubChem CID | 159429808 |
| Molecular Formula | C237H357N35O35S7 |
| Molecular Weight | 4481.14 g/mol |
| Exact Mass | 4477.53 |
| IUPAC Name | (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 |
| InChI | InChI=1S/C37H55N5O5S.C36H53N5O5S.C35H53N5O5S.2C34H51N5O5S.C33H49N5O5S.C28H45N5O5S/c1-24(2)29(22-25(3)32(43)41-48(46,47)23-26-16-18-28(19-17-26)37(38)20-21-37)42(10)34(45)31(35(4,5)6)40-33(44)30(39-9)36(7,8)27-14-12-11-13-15-27;1-23(2)28(22-24(3)31(42)40-47(45,46)27-18-16-26(17-19-27)36(37)20-21-36)41(10)33(44)30(34(4,5)6)39-32(43)29(38-9)35(7,8)25-14-12-11-13-15-25;1-23(2)28(20-24(3)31(41)39-46(44,45)22-26-18-16-25(21-36)17-19-26)40(10)33(43)30(34(4,5)6)38-32(42)29(37-9)35(7,8)27-14-12-11-13-15-27;1-22(2)27(20-23(3)30(40)38-45(43,44)21-24-16-18-26(35)19-17-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-22(2)27(20-23(3)30(40)38-45(43,44)26-18-16-24(21-35)17-19-26)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-21(2)26(20-22(3)29(39)37-44(42,43)25-18-16-24(34)17-19-25)38(10)31(41)28(32(4,5)6)36-30(40)27(35-9)33(7,8)23-14-12-11-13-15-23;1-8-19(4)25(30-27(35)23-11-9-10-16-32(23)6)28(36)33(7)24(18(2)3)17-20(5)26(34)31-39(37,38)22-14-12-21(29)13-15-22/h11-19,22,24,29-31,39H,20-21,23,38H2,1-10H3,(H,40,44)(H,41,43);11-19,22-23,28-30,38H,20-21,37H2,1-10H3,(H,39,43)(H,40,42);11-20,23,28-30,37H,21-22,36H2,1-10H3,(H,38,42)(H,39,41);2*11-20,22,27-29,36H,21,35H2,1-10H3,(H,37,41)(H,38,40);11-21,26-28,35H,34H2,1-10H3,(H,36,40)(H,37,39);12-15,17-19,23-25H,8-11,16,29H2,1-7H3,(H,30,35)(H,31,34)/b25-22+;24-22+;24-20+;2*23-20+;22-20+;20-17+/t29-,30-,31?;2*28-,29-,30?;27-,28-,29?;27-,28-,29-;26-,27-,28?;19-,23+,24+,25-/m1111110/s1 |
| InChIKey | LQVNUWUTHKZANF-AMKRMVJDSA-N |
| XLogP | 25.02 |
| TPSA | 1046.11 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 90 |
| Heavy Atoms | 314 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4481.14 |
| LogP ≤ 5 | 25.02 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 49 |
Frequently Asked Questions
What is the IUPAC name of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 159429808) is (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(N)CC2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(CN)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is LQVNUWUTHKZANF-AMKRMVJDSA-N. The full InChI is InChI=1S/C37H55N5O5S.C36H53N5O5S.C35H53N5O5S.2C34H51N5O5S.C33H49N5O5S.C28H45N5O5S/c1-24(2)29(22-25(3)32(43)41-48(46,47)23-26-16-18-28(19-17-26)37(38)20-21-37)42(10)34(45)31(35(4,5)6)40-33(44)30(39-9)36(7,8)27-14-12-11-13-15-27;1-23(2)28(22-24(3)31(42)40-47(45,46)27-18-16-26(17-19-27)36(37)20-21-36)41(10)33(44)30(34(4,5)6)39-32(43)29(38-9)35(7,8)25-14-12-11-13-15-25;1-23(2)28(20-24(3)31(41)39-46(44,45)22-26-18-16-25(21-36)17-19-26)40(10)33(43)30(34(4,5)6)38-32(42)29(37-9)35(7,8)27-14-12-11-13-15-27;1-22(2)27(20-23(3)30(40)38-45(43,44)21-24-16-18-26(35)19-17-24)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-22(2)27(20-23(3)30(40)38-45(43,44)26-18-16-24(21-35)17-19-26)39(10)32(42)29(33(4,5)6)37-31(41)28(36-9)34(7,8)25-14-12-11-13-15-25;1-21(2)26(20-22(3)29(39)37-44(42,43)25-18-16-24(34)17-19-25)38(10)31(41)28(32(4,5)6)36-30(40)27(35-9)33(7,8)23-14-12-11-13-15-23;1-8-19(4)25(30-27(35)23-11-9-10-16-32(23)6)28(36)33(7)24(18(2)3)17-20(5)26(34)31-39(37,38)22-14-12-21(29)13-15-22/h11-19,22,24,29-31,39H,20-21,23,38H2,1-10H3,(H,40,44)(H,41,43);11-19,22-23,28-30,38H,20-21,37H2,1-10H3,(H,39,43)(H,40,42);11-20,23,28-30,37H,21-22,36H2,1-10H3,(H,38,42)(H,39,41);2*11-20,22,27-29,36H,21,35H2,1-10H3,(H,37,41)(H,38,40);11-21,26-28,35H,34H2,1-10H3,(H,36,40)(H,37,39);12-15,17-19,23-25H,8-11,16,29H2,1-7H3,(H,30,35)(H,31,34)/b25-22+;24-22+;24-20+;2*23-20+;22-20+;20-17+/t29-,30-,31?;2*28-,29-,30?;27-,28-,29?;27-,28-,29-;26-,27-,28?;19-,23+,24+,25-/m1111110/s1.
What are the key properties of (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 4481.14 g/mol, XLogP of 25.02, 90 rotatable bonds, 27 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-N-[[4-(1-aminocyclopropyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(1-aminocyclopropyl)phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[[4-(aminomethyl)phenyl]methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[4-(aminomethyl)phenyl]sulfonyl-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(E,4S)-N-[(4-aminophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide;(2R)-N-[(2S,3S)-1-[[(E,3S)-6-[(4-aminophenyl)sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]-1-methylpiperidine-2-carboxamide;(E,4S)-N-(4-aminophenyl)sulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 159429808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 159429808 — identifiers, structure, computed properties (public domain)
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