(2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone

C69H86FN11O12S2 — CID 166627718

About (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone

(2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone (PubChem CID 166627718) has the molecular formula C69H86FN11O12S2 and a molecular weight of 1344.64 g/mol. Its IUPAC name is (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone.

Molecular Properties

• Compound Name: (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone
• PubChem CID: 166627718
• Molecular Formula: C69H86FN11O12S2
• Molecular Weight: 1344.64 g/mol
• Exact Mass: 1343.59
• IUPAC Name: (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone
• SMILES: COc1ccc(C[C@H]2NC(=O)[C@@H]([C@H](C)OC)NC(=O)[C@@H]3[C@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](CN)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C69H86FN11O12S2/c1-41-61(83)78-56(37-71)63(85)75-53-34-45-13-8-12-43(31-45)11-6-7-28-93-57-22-27-80(66(88)55(76-62(53)84)35-48-38-73-52-21-18-49(70)36-51(48)52)60(57)65(87)79-59(42(2)91-4)64(86)77-54(33-44-16-19-50(92-5)20-17-44)67(89)81-26-10-24-69(81,3)68(90)72-25-30-95-40-47-15-9-14-46(32-47)39-94-29-23-58(82)74-41/h6-9,12-21,31-32,36,38,41-42,53-57,59-60,73H,10-11,22-30,33-35,37,39-40,71H2,1-5H3,(H,72,90)(H,74,82)(H,75,85)(H,76,84)(H,77,86)(H,78,83)(H,79,87)/b7-6+/t41-,42-,53-,54+,55-,56+,57+,59+,60-,69-/m0/s1
• InChIKey: NFVSLVJJBHQNIP-KVMFYVMMSA-N
• XLogP: 3.43
• TPSA: 313.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone?

The IUPAC name of (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone (CID 166627718) is (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone.

What is the SMILES notation for (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone?

The canonical SMILES for (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone is COc1ccc(C[C@H]2NC(=O)[C@@H]([C@H](C)OC)NC(=O)[C@@H]3[C@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](CN)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone?

The InChIKey is NFVSLVJJBHQNIP-KVMFYVMMSA-N. The full InChI is InChI=1S/C69H86FN11O12S2/c1-41-61(83)78-56(37-71)63(85)75-53-34-45-13-8-12-43(31-45)11-6-7-28-93-57-22-27-80(66(88)55(76-62(53)84)35-48-38-73-52-21-18-49(70)36-51(48)52)60(57)65(87)79-59(42(2)91-4)64(86)77-54(33-44-16-19-50(92-5)20-17-44)67(89)81-26-10-24-69(81,3)68(90)72-25-30-95-40-47-15-9-14-46(32-47)39-94-29-23-58(82)74-41/h6-9,12-21,31-32,36,38,41-42,53-57,59-60,73H,10-11,22-30,33-35,37,39-40,71H2,1-5H3,(H,72,90)(H,74,82)(H,75,85)(H,76,84)(H,77,86)(H,78,83)(H,79,87)/b7-6+/t41-,42-,53-,54+,55-,56+,57+,59+,60-,69-/m0/s1.

What are the key properties of (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone?

(2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone has a molecular weight of 1344.64 g/mol, XLogP of 3.43, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,14S,32S,35R,38S,46E,50S,54S)-35-(aminomethyl)-54-[(5-fluoro-1H-indol-3-yl)methyl]-5-[(1R)-1-methoxyethyl]-8-[(4-methoxyphenyl)methyl]-14,32-dimethyl-49-oxa-19,27-dithia-1,4,7,10,16,31,34,37,55-nonazahexacyclo[36.14.4.121,25.140,44.02,50.010,14]octapentaconta-21,23,25(58),40,42,44(57),46-heptaene-3,6,9,15,30,33,36,53,56-nonone is sourced from PubChem (CID 166627718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).