methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine

C111H138ClI2N9O27 — CID 160800056

About methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine

methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine (PubChem CID 160800056) has the molecular formula C111H138ClI2N9O27 and a molecular weight of 2319.62 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine
• PubChem CID: 160800056
• Molecular Formula: C111H138ClI2N9O27
• Molecular Weight: 2319.62 g/mol
• Exact Mass: 2317.75
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine
• SMILES: CN[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@@H](C)CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1.C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O.II
• InChI: InChI=1S/C41H42ClN3O8.C35H47N3O9.C25H30N2O6.C10H19NO4.I2/c1-23-18-37(49)38(28-11-15-35(47)32(21-28)31-19-24(4-14-34(31)46)20-33(41(52)53-3)44-39(23)50)45(2)40(51)29(16-17-43)22-36(48)27-7-5-25(6-8-27)26-9-12-30(42)13-10-26;1-20(14-15-36-34(43)47-35(3,4)5)32(41)38(6)30-23-11-13-29(45-8)25(19-23)24-17-22(10-12-28(24)44-7)18-26(33(42)46-9)37-31(40)21(2)16-27(30)39;1-14-10-20(28)23(26-2)16-7-9-22(32-4)18(13-16)17-11-15(6-8-21(17)31-3)12-19(25(30)33-5)27-24(14)29;1-7(8(12)13)5-6-11-9(14)15-10(2,3)4;1-2/h4-15,19,21,23,29,33,38,46-47H,16-18,20,22,43H2,1-3H3,(H,44,50);10-13,17,19-21,26,30H,14-16,18H2,1-9H3,(H,36,43)(H,37,40);6-9,11,13-14,19,23,26H,10,12H2,1-5H3,(H,27,29);7H,5-6H2,1-4H3,(H,11,14)(H,12,13);/t23-,29-,33+,38+;20-,21+,26-,30-;14-,19+,23+;7-;/m1010./s1
• InChIKey: SCYMMMFYWBWKOC-GKBBTJSESA-N
• XLogP: 15.70
• TPSA: 504.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.62
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine (CID 160800056) is methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine is CN[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc2ccc(OC)c(c2)-c2cc1ccc2OC.COC(=O)[C@@H]1Cc2ccc(O)c(c2)-c2cc(ccc2O)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.COC(=O)[C@@H]1Cc2ccc(OC)c(c2)-c2cc(ccc2OC)[C@H](N(C)C(=O)[C@@H](C)CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1.C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O.II.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine?

The InChIKey is SCYMMMFYWBWKOC-GKBBTJSESA-N. The full InChI is InChI=1S/C41H42ClN3O8.C35H47N3O9.C25H30N2O6.C10H19NO4.I2/c1-23-18-37(49)38(28-11-15-35(47)32(21-28)31-19-24(4-14-34(31)46)20-33(41(52)53-3)44-39(23)50)45(2)40(51)29(16-17-43)22-36(48)27-7-5-25(6-8-27)26-9-12-30(42)13-10-26;1-20(14-15-36-34(43)47-35(3,4)5)32(41)38(6)30-23-11-13-29(45-8)25(19-23)24-17-22(10-12-28(24)44-7)18-26(33(42)46-9)37-31(40)21(2)16-27(30)39;1-14-10-20(28)23(26-2)16-7-9-22(32-4)18(13-16)17-11-15(6-8-21(17)31-3)12-19(25(30)33-5)27-24(14)29;1-7(8(12)13)5-6-11-9(14)15-10(2,3)4;1-2/h4-15,19,21,23,29,33,38,46-47H,16-18,20,22,43H2,1-3H3,(H,44,50);10-13,17,19-21,26,30H,14-16,18H2,1-9H3,(H,36,43)(H,37,40);6-9,11,13-14,19,23,26H,10,12H2,1-5H3,(H,27,29);7H,5-6H2,1-4H3,(H,11,14)(H,12,13);/t23-,29-,33+,38+;20-,21+,26-,30-;14-,19+,23+;7-;/m1010./s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine?

methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine has a molecular weight of 2319.62 g/mol, XLogP of 15.70, 25 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-(methylamino)-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-3,18-dimethoxy-11-methyl-14-[methyl-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;molecular iodine is sourced from PubChem (CID 160800056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).