(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide

C174H220N24O41 — CID 159448681

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)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)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCO3)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)c1
InChIInChI=1S/C45H58N6O10.C44H56N6O11.C43H54N6O10.C42H52N6O10/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-7-5-8-28(15-24)17-32(46-37(52)19-29-10-11-30-9-6-13-60-36(30)18-29)39(53)47-38-27(4)61-44(58)34-16-25(2)21-49(34)41(55)26(3)45-40(54)35-23-59-14-12-48(35)42(56)33-20-31(51)22-50(33)43(38)57;1-25-8-6-9-28(18-25)20-30(45-37(50)22-29-12-13-35-36(21-29)58-17-16-57-35)38(51)46-31-24-59-43(56)34-19-26(2)23-49(34)40(53)27(3)44-39(52)32-10-4-5-14-47(32)42(55)33-11-7-15-48(33)41(31)54;1-24-8-6-9-27(16-24)18-29(44-36(49)20-28-12-13-34-35(19-28)58-23-57-34)37(50)45-30-22-56-42(55)33-17-25(2)21-48(33)39(52)26(3)43-38(51)31-10-4-5-14-46(31)41(54)32-11-7-15-47(32)40(30)53/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);5,7-8,10-11,15,18,25-27,31-35,38,51H,6,9,12-14,16-17,19-23H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);6,8-9,12-13,18,21,26-27,30-34H,4-5,7,10-11,14-17,19-20,22-24H2,1-3H3,(H,44,52)(H,45,50)(H,46,51);6,8-9,12-13,16,19,25-26,29-33H,4-5,7,10-11,14-15,17-18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;25-,26+,27+,31-,32+,33+,34+,35+,38+;26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyLTBVVUXUNDBHQN-HIAUJBBBSA-N
MW3303.80 g/mol
LogP3.40
Rot. Bonds28

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide (PubChem CID 159448681) has the molecular formula C174H220N24O41 and a molecular weight of 3303.80 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
PubChem CID159448681
Molecular FormulaC174H220N24O41
Molecular Weight3303.80 g/mol
Exact Mass3301.59
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)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)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCO3)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)c1
InChIInChI=1S/C45H58N6O10.C44H56N6O11.C43H54N6O10.C42H52N6O10/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-7-5-8-28(15-24)17-32(46-37(52)19-29-10-11-30-9-6-13-60-36(30)18-29)39(53)47-38-27(4)61-44(58)34-16-25(2)21-49(34)41(55)26(3)45-40(54)35-23-59-14-12-48(35)42(56)33-20-31(51)22-50(33)43(38)57;1-25-8-6-9-28(18-25)20-30(45-37(50)22-29-12-13-35-36(21-29)58-17-16-57-35)38(51)46-31-24-59-43(56)34-19-26(2)23-49(34)40(53)27(3)44-39(52)32-10-4-5-14-47(32)42(55)33-11-7-15-48(33)41(31)54;1-24-8-6-9-27(16-24)18-29(44-36(49)20-28-12-13-34-35(19-28)58-23-57-34)37(50)45-30-22-56-42(55)33-17-25(2)21-48(33)39(52)26(3)43-38(51)31-10-4-5-14-46(31)41(54)32-11-7-15-47(32)40(30)53/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);5,7-8,10-11,15,18,25-27,31-35,38,51H,6,9,12-14,16-17,19-23H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);6,8-9,12-13,18,21,26-27,30-34H,4-5,7,10-11,14-17,19-20,22-24H2,1-3H3,(H,44,52)(H,45,50)(H,46,51);6,8-9,12-13,16,19,25-26,29-33H,4-5,7,10-11,14-15,17-18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;25-,26+,27+,31-,32+,33+,34+,35+,38+;26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1
InChIKeyLTBVVUXUNDBHQN-HIAUJBBBSA-N
XLogP3.40
TPSA803.19 Ų
H-Bond Donors14
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003303.80
LogP ≤ 53.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1041

Analyze (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide (CID 159448681) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide is Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCC3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)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)c1.Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCO3)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)c1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?
The InChIKey is LTBVVUXUNDBHQN-HIAUJBBBSA-N. The full InChI is InChI=1S/C45H58N6O10.C44H56N6O11.C43H54N6O10.C42H52N6O10/c1-25-9-7-10-29(17-25)19-33(47-38(53)21-30-13-14-31-11-8-16-60-37(31)20-30)40(54)48-39-28(4)61-45(59)36-18-26(2)23-50(36)42(56)27(3)46-41(55)34-12-5-6-15-49(34)43(57)35-22-32(52)24-51(35)44(39)58;1-24-7-5-8-28(15-24)17-32(46-37(52)19-29-10-11-30-9-6-13-60-36(30)18-29)39(53)47-38-27(4)61-44(58)34-16-25(2)21-49(34)41(55)26(3)45-40(54)35-23-59-14-12-48(35)42(56)33-20-31(51)22-50(33)43(38)57;1-25-8-6-9-28(18-25)20-30(45-37(50)22-29-12-13-35-36(21-29)58-17-16-57-35)38(51)46-31-24-59-43(56)34-19-26(2)23-49(34)40(53)27(3)44-39(52)32-10-4-5-14-47(32)42(55)33-11-7-15-48(33)41(31)54;1-24-8-6-9-27(16-24)18-29(44-36(49)20-28-12-13-34-35(19-28)58-23-57-34)37(50)45-30-22-56-42(55)33-17-25(2)21-48(33)39(52)26(3)43-38(51)31-10-4-5-14-46(31)41(54)32-11-7-15-47(32)40(30)53/h7,9-10,13-14,17,20,26-28,32-36,39,52H,5-6,8,11-12,15-16,18-19,21-24H2,1-4H3,(H,46,55)(H,47,53)(H,48,54);5,7-8,10-11,15,18,25-27,31-35,38,51H,6,9,12-14,16-17,19-23H2,1-4H3,(H,45,54)(H,46,52)(H,47,53);6,8-9,12-13,18,21,26-27,30-34H,4-5,7,10-11,14-17,19-20,22-24H2,1-3H3,(H,44,52)(H,45,50)(H,46,51);6,8-9,12-13,16,19,25-26,29-33H,4-5,7,10-11,14-15,17-18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t26-,27+,28+,32-,33+,34+,35+,36+,39+;25-,26+,27+,31-,32+,33+,34+,35+,38+;26-,27+,30+,31+,32+,33+,34+;25-,26+,29+,30+,31+,32+,33+/m1111/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide has a molecular weight of 3303.80 g/mol, XLogP of 3.40, 28 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-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-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide;(2S)-2-[[2-(3,4-dihydro-2H-chromen-7-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 159448681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).