1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

C171H266F6N30O35 — CID 162177492

IUPAC1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C
InChIInChI=1S/C39H64N6O7.2C35H50F2N6O7.C32H52F2N6O7.C30H50N6O7/c1-9-15-29(36(49)42-30(20-24(3)4)32(46)22-33(47)44-34(26(7)8)38(51)40-10-2)41-37(50)31(21-25(5)6)43-35(48)28-18-14-19-45(23-28)39(52)27-16-12-11-13-17-27;2*1-7-10-26(39-35(49)31(21(6)8-2)42-32(46)23-11-13-43(50)14-12-23)33(47)40-27(17-22-15-24(36)18-25(37)16-22)28(44)19-29(45)41-30(20(4)5)34(48)38-9-3;1-9-12-22(36-30(45)25(20(8)10-2)38-27(42)21-13-15-40(47)16-14-21)28(43)37-23(17-18(4)5)26(41)32(33,34)31(46)39-24(19(6)7)29(44)35-11-3;1-9-19(7)26(35-28(40)21-11-13-36(43)14-12-21)30(42)32-20(8)27(39)33-22(15-17(3)4)23(37)16-24(38)34-25(18(5)6)29(41)31-10-2/h11-13,16-17,24-26,28-32,34,46H,9-10,14-15,18-23H2,1-8H3,(H,40,51)(H,41,50)(H,42,49)(H,43,48)(H,44,47);2*11-16,18,20-21,26-28,30-31,44H,7-10,17,19H2,1-6H3,(H,38,48)(H,39,49)(H,40,47)(H,41,45)(H,42,46);13-16,18-20,22-26,41H,9-12,17H2,1-8H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)(H,39,46);11-14,17-20,22-23,25-26,37H,9-10,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t28?,29-,30?,31-,32-,34-;21-,26-,27-,28+,30-,31-;21-,26-,27-,28-,30-,31-;20-,22-,23-,24-,25-,26+;19-,20-,22-,23-,25-,26-/m00000/s1
InChIKeyZOOQRZFCAWYXML-LUWKMNQMSA-N
MW3416.17 g/mol
LogP8.56
Rot. Bonds94

About 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide

1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 162177492) has the molecular formula C171H266F6N30O35 and a molecular weight of 3416.17 g/mol. Its IUPAC name is 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID162177492
Molecular FormulaC171H266F6N30O35
Molecular Weight3416.17 g/mol
Exact Mass3413.99
IUPAC Name1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C
InChIInChI=1S/C39H64N6O7.2C35H50F2N6O7.C32H52F2N6O7.C30H50N6O7/c1-9-15-29(36(49)42-30(20-24(3)4)32(46)22-33(47)44-34(26(7)8)38(51)40-10-2)41-37(50)31(21-25(5)6)43-35(48)28-18-14-19-45(23-28)39(52)27-16-12-11-13-17-27;2*1-7-10-26(39-35(49)31(21(6)8-2)42-32(46)23-11-13-43(50)14-12-23)33(47)40-27(17-22-15-24(36)18-25(37)16-22)28(44)19-29(45)41-30(20(4)5)34(48)38-9-3;1-9-12-22(36-30(45)25(20(8)10-2)38-27(42)21-13-15-40(47)16-14-21)28(43)37-23(17-18(4)5)26(41)32(33,34)31(46)39-24(19(6)7)29(44)35-11-3;1-9-19(7)26(35-28(40)21-11-13-36(43)14-12-21)30(42)32-20(8)27(39)33-22(15-17(3)4)23(37)16-24(38)34-25(18(5)6)29(41)31-10-2/h11-13,16-17,24-26,28-32,34,46H,9-10,14-15,18-23H2,1-8H3,(H,40,51)(H,41,50)(H,42,49)(H,43,48)(H,44,47);2*11-16,18,20-21,26-28,30-31,44H,7-10,17,19H2,1-6H3,(H,38,48)(H,39,49)(H,40,47)(H,41,45)(H,42,46);13-16,18-20,22-26,41H,9-12,17H2,1-8H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)(H,39,46);11-14,17-20,22-23,25-26,37H,9-10,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t28?,29-,30?,31-,32-,34-;21-,26-,27-,28+,30-,31-;21-,26-,27-,28-,30-,31-;20-,22-,23-,24-,25-,26+;19-,20-,22-,23-,25-,26-/m00000/s1
InChIKeyZOOQRZFCAWYXML-LUWKMNQMSA-N
XLogP8.56
TPSA956.72 Ų
H-Bond Donors30
H-Bond Acceptors35
Rotatable Bonds94
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.17
LogP ≤ 58.56
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1035

Analyze 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide with MolForge

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What is the IUPAC name of 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide (CID 162177492) is 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(F)(F)C(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C1CCCN(C(=O)c2ccccc2)C1)C(=O)NC(CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCC)C(C)C.CCNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1cc[n+]([O-])cc1)[C@@H](C)CC)C(C)C.
What is the InChIKey of 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is ZOOQRZFCAWYXML-LUWKMNQMSA-N. The full InChI is InChI=1S/C39H64N6O7.2C35H50F2N6O7.C32H52F2N6O7.C30H50N6O7/c1-9-15-29(36(49)42-30(20-24(3)4)32(46)22-33(47)44-34(26(7)8)38(51)40-10-2)41-37(50)31(21-25(5)6)43-35(48)28-18-14-19-45(23-28)39(52)27-16-12-11-13-17-27;2*1-7-10-26(39-35(49)31(21(6)8-2)42-32(46)23-11-13-43(50)14-12-23)33(47)40-27(17-22-15-24(36)18-25(37)16-22)28(44)19-29(45)41-30(20(4)5)34(48)38-9-3;1-9-12-22(36-30(45)25(20(8)10-2)38-27(42)21-13-15-40(47)16-14-21)28(43)37-23(17-18(4)5)26(41)32(33,34)31(46)39-24(19(6)7)29(44)35-11-3;1-9-19(7)26(35-28(40)21-11-13-36(43)14-12-21)30(42)32-20(8)27(39)33-22(15-17(3)4)23(37)16-24(38)34-25(18(5)6)29(41)31-10-2/h11-13,16-17,24-26,28-32,34,46H,9-10,14-15,18-23H2,1-8H3,(H,40,51)(H,41,50)(H,42,49)(H,43,48)(H,44,47);2*11-16,18,20-21,26-28,30-31,44H,7-10,17,19H2,1-6H3,(H,38,48)(H,39,49)(H,40,47)(H,41,45)(H,42,46);13-16,18-20,22-26,41H,9-12,17H2,1-8H3,(H,35,44)(H,36,45)(H,37,43)(H,38,42)(H,39,46);11-14,17-20,22-23,25-26,37H,9-10,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t28?,29-,30?,31-,32-,34-;21-,26-,27-,28+,30-,31-;21-,26-,27-,28-,30-,31-;20-,22-,23-,24-,25-,26+;19-,20-,22-,23-,25-,26-/m00000/s1.
What are the key properties of 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide?
1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 3416.17 g/mol, XLogP of 8.56, 94 rotatable bonds, 30 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-5-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3R,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,2-difluoro-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide;N-[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 162177492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).