(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C73H88F5N11O12S2 — CID 157398531

About (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 157398531) has the molecular formula C73H88F5N11O12S2 and a molecular weight of 1470.70 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• PubChem CID: 157398531
• Molecular Formula: C73H88F5N11O12S2
• Molecular Weight: 1470.70 g/mol
• Exact Mass: 1469.60
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(cc(C(F)(F)F)c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C73H88F5N11O12S2/c1-40-61(91)33-47(31-48-36-81-55-20-17-51(75)35-54(48)55)65(94)84-58(32-46-14-13-45-15-16-50(74)34-53(45)46)69(98)88-24-7-10-60(88)67(96)87-63(41(2)90)68(97)85-57(30-42-11-18-52(101-4)19-12-42)70(99)89-25-8-22-72(89,3)71(100)86-59(64(80)93)39-103-38-44-27-43(28-49(29-44)73(76,77)78)37-102-26-21-62(92)83-56(66(95)82-40)9-5-6-23-79/h11-12,14-20,27-29,34-36,40-41,47,56-60,63,81,90H,5-10,13,21-26,30-33,37-39,79H2,1-4H3,(H2,80,93)(H,82,95)(H,83,92)(H,84,94)(H,85,97)(H,86,100)(H,87,96)/t40-,41-,47-,56+,57+,58+,59+,60+,63+,72+/m1/s1
• InChIKey: BMWHPIIEWFCVAK-SPMHLCOZSA-N
• XLogP: 5.73
• TPSA: 346.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The IUPAC name of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 157398531) is (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

What is the SMILES notation for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The canonical SMILES for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(cc(C(F)(F)F)c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The InChIKey is BMWHPIIEWFCVAK-SPMHLCOZSA-N. The full InChI is InChI=1S/C73H88F5N11O12S2/c1-40-61(91)33-47(31-48-36-81-55-20-17-51(75)35-54(48)55)65(94)84-58(32-46-14-13-45-15-16-50(74)34-53(45)46)69(98)88-24-7-10-60(88)67(96)87-63(41(2)90)68(97)85-57(30-42-11-18-52(101-4)19-12-42)70(99)89-25-8-22-72(89,3)71(100)86-59(64(80)93)39-103-38-44-27-43(28-49(29-44)73(76,77)78)37-102-26-21-62(92)83-56(66(95)82-40)9-5-6-23-79/h11-12,14-20,27-29,34-36,40-41,47,56-60,63,81,90H,5-10,13,21-26,30-33,37-39,79H2,1-4H3,(H2,80,93)(H,82,95)(H,83,92)(H,84,94)(H,85,97)(H,86,100)(H,87,96)/t40-,41-,47-,56+,57+,58+,59+,60+,63+,72+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1470.70 g/mol, XLogP of 5.73, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-44-(trifluoromethyl)-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 157398531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).