(1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine

C144H191BBrF3I2N12O11 — CID 161112523

About (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine

(1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine (PubChem CID 161112523) has the molecular formula C144H191BBrF3I2N12O11 and a molecular weight of 2667.70 g/mol. Its IUPAC name is (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine.

Molecular Properties

• Compound Name: (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine
• PubChem CID: 161112523
• Molecular Formula: C144H191BBrF3I2N12O11
• Molecular Weight: 2667.70 g/mol
• Exact Mass: 2665.21
• IUPAC Name: (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine
• SMILES: C.C.C.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4ccc(N)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Br)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccc(NCC(=O)c5ccccc5)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.II.O=C(Nc1ccc(B(O)O)cc1F)OCc1ccccc1
• InChI: InChI=1S/C52H63FN4O3.C38H52BrN3O2.C37H51FN4O2.C14H13BFNO4.3CH4.I2/c1-47(2)22-24-52(46(59)60-31-32-14-10-8-11-15-32)25-23-51(7)43(37(52)29-47)35(34-18-19-39(38(53)26-34)55-30-40(58)33-16-12-9-13-17-33)27-42-49(5)28-36-44(56-57-45(36)54)48(3,4)41(49)20-21-50(42,51)6;1-33(2)15-17-38(32(43)44-22-23-11-9-8-10-12-23)18-16-37(7)29(25(38)21-33)26(39)19-28-35(5)20-24-30(41-42-31(24)40)34(3,4)27(35)13-14-36(28,37)6;1-32(2)12-14-37(31(43)44)15-13-36(7)28(23(37)19-32)21(20-8-9-25(39)24(38)16-20)17-27-34(5)18-22-29(41-42-30(22)40)33(3,4)26(34)10-11-35(27,36)6;16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10;;;;1-2/h8-19,26,37,41-42,55H,20-25,27-31H2,1-7H3,(H3,54,56,57);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);8-9,16,23,26-27H,10-15,17-19,39H2,1-7H3,(H,43,44)(H3,40,41,42);1-8,19-20H,9H2,(H,17,18);3*1H4;/t37?,41?,42?,49-,50+,51+,52-;25?,27?,28?,35-,36+,37+,38-;23?,26?,27?,34-,35+,36+,37-;;;;;/m000...../s1
• InChIKey: UJWOZFXTMGGMNW-XGMHPQRISA-N
• XLogP: 33.86
• TPSA: 387.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2667.70
LogP ≤ 5	33.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine?

The IUPAC name of (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine (CID 161112523) is (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine.

What is the SMILES notation for (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine?

The canonical SMILES for (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine is C.C.C.CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4ccc(N)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Br)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccc(NCC(=O)c5ccccc5)c(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.II.O=C(Nc1ccc(B(O)O)cc1F)OCc1ccccc1.

What is the InChIKey of (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine?

The InChIKey is UJWOZFXTMGGMNW-XGMHPQRISA-N. The full InChI is InChI=1S/C52H63FN4O3.C38H52BrN3O2.C37H51FN4O2.C14H13BFNO4.3CH4.I2/c1-47(2)22-24-52(46(59)60-31-32-14-10-8-11-15-32)25-23-51(7)43(37(52)29-47)35(34-18-19-39(38(53)26-34)55-30-40(58)33-16-12-9-13-17-33)27-42-49(5)28-36-44(56-57-45(36)54)48(3,4)41(49)20-21-50(42,51)6;1-33(2)15-17-38(32(43)44-22-23-11-9-8-10-12-23)18-16-37(7)29(25(38)21-33)26(39)19-28-35(5)20-24-30(41-42-31(24)40)34(3,4)27(35)13-14-36(28,37)6;1-32(2)12-14-37(31(43)44)15-13-36(7)28(23(37)19-32)21(20-8-9-25(39)24(38)16-20)17-27-34(5)18-22-29(41-42-30(22)40)33(3,4)26(34)10-11-35(27,36)6;16-12-8-11(15(19)20)6-7-13(12)17-14(18)21-9-10-4-2-1-3-5-10;;;;1-2/h8-19,26,37,41-42,55H,20-25,27-31H2,1-7H3,(H3,54,56,57);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);8-9,16,23,26-27H,10-15,17-19,39H2,1-7H3,(H,43,44)(H3,40,41,42);1-8,19-20H,9H2,(H,17,18);3*1H4;/t37?,41?,42?,49-,50+,51+,52-;25?,27?,28?,35-,36+,37+,38-;23?,26?,27?,34-,35+,36+,37-;;;;;/m000...../s1.

What are the key properties of (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine?

(1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine has a molecular weight of 2667.70 g/mol, XLogP of 33.86, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,15R)-18-amino-12-(4-amino-3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-12-[3-fluoro-4-(phenacylamino)phenyl]-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid;methane;molecular iodine is sourced from PubChem (CID 161112523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).