(5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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

C69H82F3N11O11S2 — CID 165006256

About (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 165006256) has the molecular formula C69H82F3N11O11S2 and a molecular weight of 1362.61 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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: 165006256
• Molecular Formula: C69H82F3N11O11S2
• Molecular Weight: 1362.61 g/mol
• Exact Mass: 1361.56
• IUPAC Name: (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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: C[C@@H]1NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)[C@H](CC2=CCc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C69H82F3N11O11S2/c1-38-60(85)29-45(27-46-33-75-53-20-17-48(71)31-52(46)53)64(89)80-56(28-44-14-13-43-15-16-47(70)30-51(43)44)69(94)83-34-49(72)32-59(83)67(92)77-39(2)63(88)79-55(26-40-11-18-50(84)19-12-40)68(93)82-23-6-10-58(82)66(91)81-57(62(74)87)37-96-36-42-8-5-7-41(25-42)35-95-24-21-61(86)78-54(65(90)76-38)9-3-4-22-73/h5,7-8,11-12,14-20,25,30-31,33,38-39,45,49,54-59,75,84H,3-4,6,9-10,13,21-24,26-29,32,34-37,73H2,1-2H3,(H2,74,87)(H,76,90)(H,77,92)(H,78,86)(H,79,88)(H,80,89)(H,81,91)/t38-,39+,45-,49-,54+,55+,56+,57+,58+,59+/m1/s1
• InChIKey: VJSPESZGBVWAIJ-MHPBWZHRSA-N
• XLogP: 4.61
• TPSA: 337.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 165006256) is (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 C[C@@H]1NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)[C@H](CC2=CCc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 VJSPESZGBVWAIJ-MHPBWZHRSA-N. The full InChI is InChI=1S/C69H82F3N11O11S2/c1-38-60(85)29-45(27-46-33-75-53-20-17-48(71)31-52(46)53)64(89)80-56(28-44-14-13-43-15-16-47(70)30-51(43)44)69(94)83-34-49(72)32-59(83)67(92)77-39(2)63(88)79-55(26-40-11-18-50(84)19-12-40)68(93)82-23-6-10-58(82)66(91)81-57(62(74)87)37-96-36-42-8-5-7-41(25-42)35-95-24-21-61(86)78-54(65(90)76-38)9-3-4-22-73/h5,7-8,11-12,14-20,25,30-31,33,38-39,45,49,54-59,75,84H,3-4,6,9-10,13,21-24,26-29,32,34-37,73H2,1-2H3,(H2,74,87)(H,76,90)(H,77,92)(H,78,86)(H,79,88)(H,80,89)(H,81,91)/t38-,39+,45-,49-,54+,55+,56+,57+,58+,59+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 1362.61 g/mol, XLogP of 4.61, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,22R,26S,29R,32R,35S)-35-(4-aminobutyl)-22-fluoro-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-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 165006256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).