(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide

C162H200F8N28O33 — CID 157276098

IUPAC(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(C)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C41H49F4N7O9.C41H51F2N7O8.C40H49F2N7O8.C40H51N7O8/c1-22-15-33-39(58)60-21-30(37(56)51-14-6-8-32(51)38(57)50-13-5-4-7-31(50)35(54)46-23(2)36(55)52(33)20-22)48-34(53)29(18-24-16-25(42)19-26(43)17-24)49-40(59)47-27-9-11-28(12-10-27)61-41(3,44)45;1-4-25-10-12-29(13-11-25)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-23(2)21-50(34)37(53)24(3)44-36(52)32-8-5-6-14-48(32)39(55)33-9-7-15-49(33)38(31)54;1-22-9-11-28(12-10-22)44-40(56)46-29(18-25-16-26(41)19-27(42)17-25)34(50)45-30-21-57-39(55)33-15-23(2)20-49(33)36(52)24(3)43-35(51)31-7-4-5-13-47(31)38(54)32-8-6-14-48(32)37(30)53;1-24-14-16-28(17-15-24)42-40(54)44-29(21-27-10-5-4-6-11-27)34(48)43-30-23-55-39(53)33-20-25(2)22-47(33)36(50)26(3)41-35(49)31-12-7-8-18-45(31)38(52)32-13-9-19-46(32)37(30)51/h9-12,16-17,19,22-23,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,46,54)(H,48,53)(H2,47,49,59);10-13,17-18,20,23-24,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57);9-12,16-17,19,23-24,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,43,51)(H,45,50)(H2,44,46,56);4-6,10-11,14-17,25-26,29-33H,7-9,12-13,18-23H2,1-3H3,(H,41,49)(H,43,48)(H2,42,44,54)/t22-,23+,29+,30+,31+,32+,33+;23-,24+,30+,31+,32+,33+,34+;23-,24+,29+,30+,31+,32+,33+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyAZCSTTIYXDHHIT-OMRDCATBSA-N
MW3219.53 g/mol
LogP9.30
Rot. Bonds27

About (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide

(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 157276098) has the molecular formula C162H200F8N28O33 and a molecular weight of 3219.53 g/mol. Its IUPAC name is (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
PubChem CID157276098
Molecular FormulaC162H200F8N28O33
Molecular Weight3219.53 g/mol
Exact Mass3217.47
IUPAC Name(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide
SMILESCCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(C)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C41H49F4N7O9.C41H51F2N7O8.C40H49F2N7O8.C40H51N7O8/c1-22-15-33-39(58)60-21-30(37(56)51-14-6-8-32(51)38(57)50-13-5-4-7-31(50)35(54)46-23(2)36(55)52(33)20-22)48-34(53)29(18-24-16-25(42)19-26(43)17-24)49-40(59)47-27-9-11-28(12-10-27)61-41(3,44)45;1-4-25-10-12-29(13-11-25)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-23(2)21-50(34)37(53)24(3)44-36(52)32-8-5-6-14-48(32)39(55)33-9-7-15-49(33)38(31)54;1-22-9-11-28(12-10-22)44-40(56)46-29(18-25-16-26(41)19-27(42)17-25)34(50)45-30-21-57-39(55)33-15-23(2)20-49(33)36(52)24(3)43-35(51)31-7-4-5-13-47(31)38(54)32-8-6-14-48(32)37(30)53;1-24-14-16-28(17-15-24)42-40(54)44-29(21-27-10-5-4-6-11-27)34(48)43-30-23-55-39(53)33-20-25(2)22-47(33)36(50)26(3)41-35(49)31-12-7-8-18-45(31)38(52)32-13-9-19-46(32)37(30)51/h9-12,16-17,19,22-23,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,46,54)(H,48,53)(H2,47,49,59);10-13,17-18,20,23-24,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57);9-12,16-17,19,23-24,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,43,51)(H,45,50)(H2,44,46,56);4-6,10-11,14-17,25-26,29-33H,7-9,12-13,18-23H2,1-3H3,(H,41,49)(H,43,48)(H2,42,44,54)/t22-,23+,29+,30+,31+,32+,33+;23-,24+,30+,31+,32+,33+,34+;23-,24+,29+,30+,31+,32+,33+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyAZCSTTIYXDHHIT-OMRDCATBSA-N
XLogP9.30
TPSA755.47 Ų
H-Bond Donors16
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003219.53
LogP ≤ 59.30
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117927883
(2S)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117928057
(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117928086
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938010
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938033
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15S,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938082
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(9S,10S,15S,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938059
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(9S,10S,15R,19S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938126
(2S)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117938151
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 117938154
(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 121480029
(2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 121480051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide (CID 157276098) is (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide is CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc(OC(C)(F)F)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is AZCSTTIYXDHHIT-OMRDCATBSA-N. The full InChI is InChI=1S/C41H49F4N7O9.C41H51F2N7O8.C40H49F2N7O8.C40H51N7O8/c1-22-15-33-39(58)60-21-30(37(56)51-14-6-8-32(51)38(57)50-13-5-4-7-31(50)35(54)46-23(2)36(55)52(33)20-22)48-34(53)29(18-24-16-25(42)19-26(43)17-24)49-40(59)47-27-9-11-28(12-10-27)61-41(3,44)45;1-4-25-10-12-29(13-11-25)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-23(2)21-50(34)37(53)24(3)44-36(52)32-8-5-6-14-48(32)39(55)33-9-7-15-49(33)38(31)54;1-22-9-11-28(12-10-22)44-40(56)46-29(18-25-16-26(41)19-27(42)17-25)34(50)45-30-21-57-39(55)33-15-23(2)20-49(33)36(52)24(3)43-35(51)31-7-4-5-13-47(31)38(54)32-8-6-14-48(32)37(30)53;1-24-14-16-28(17-15-24)42-40(54)44-29(21-27-10-5-4-6-11-27)34(48)43-30-23-55-39(53)33-20-25(2)22-47(33)36(50)26(3)41-35(49)31-12-7-8-18-45(31)38(52)32-13-9-19-46(32)37(30)51/h9-12,16-17,19,22-23,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,46,54)(H,48,53)(H2,47,49,59);10-13,17-18,20,23-24,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57);9-12,16-17,19,23-24,29-33H,4-8,13-15,18,20-21H2,1-3H3,(H,43,51)(H,45,50)(H2,44,46,56);4-6,10-11,14-17,25-26,29-33H,7-9,12-13,18-23H2,1-3H3,(H,41,49)(H,43,48)(H2,42,44,54)/t22-,23+,29+,30+,31+,32+,33+;23-,24+,30+,31+,32+,33+,34+;23-,24+,29+,30+,31+,32+,33+;25-,26+,29+,30+,31+,32+,33+/m1111/s1.
What are the key properties of (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide?
(2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 3219.53 g/mol, XLogP of 9.30, 27 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(1,1-difluoroethoxy)phenyl]carbamoylamino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-ethylphenyl)carbamoylamino]propanamide;(2S)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide;(2S)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 157276098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).