(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C69H84F3N13O12S2 — CID 162658591

About (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 162658591) has the molecular formula C69H84F3N13O12S2 and a molecular weight of 1408.64 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• PubChem CID: 162658591
• Molecular Formula: C69H84F3N13O12S2
• Molecular Weight: 1408.64 g/mol
• Exact Mass: 1407.58
• IUPAC Name: (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• SMILES: C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
• InChI: InChI=1S/C69H84F3N13O12S2/c1-37-61(90)79-53(26-42-31-75-50-17-13-44(70)28-48(42)50)63(92)80-55(27-43-32-76-51-18-14-45(71)29-49(43)51)66(95)84-33-46(72)30-57(84)64(93)83-59(38(2)86)65(94)81-54(25-39-11-15-47(87)16-12-39)67(96)85-22-7-20-69(85,3)68(97)82-56(60(74)89)36-99-35-41-9-6-8-40(24-41)34-98-23-19-58(88)78-52(62(91)77-37)10-4-5-21-73/h6,8-9,11-18,24,28-29,31-32,37-38,46,52-57,59,75-76,86-87H,4-5,7,10,19-23,25-27,30,33-36,73H2,1-3H3,(H2,74,89)(H,77,91)(H,78,88)(H,79,90)(H,80,92)(H,81,94)(H,82,97)(H,83,93)/t37-,38-,46+,52+,53+,54+,55+,56+,57+,59+,69+/m1/s1
• InChIKey: LGLTXDTVSOGHBP-FTXJEYOISA-N
• XLogP: 2.96
• TPSA: 385.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.64
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	13
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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 162658591) is (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O.

What is the InChIKey of (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The InChIKey is LGLTXDTVSOGHBP-FTXJEYOISA-N. The full InChI is InChI=1S/C69H84F3N13O12S2/c1-37-61(90)79-53(26-42-31-75-50-17-13-44(70)28-48(42)50)63(92)80-55(27-43-32-76-51-18-14-45(71)29-49(43)51)66(95)84-33-46(72)30-57(84)64(93)83-59(38(2)86)65(94)81-54(25-39-11-15-47(87)16-12-39)67(96)85-22-7-20-69(85,3)68(97)82-56(60(74)89)36-99-35-41-9-6-8-40(24-41)34-98-23-19-58(88)78-52(62(91)77-37)10-4-5-21-73/h6,8-9,11-18,24,28-29,31-32,37-38,46,52-57,59,75-76,86-87H,4-5,7,10,19-23,25-27,30,33-36,73H2,1-3H3,(H2,74,89)(H,77,91)(H,78,88)(H,79,90)(H,80,92)(H,81,94)(H,82,97)(H,83,93)/t37-,38-,46+,52+,53+,54+,55+,56+,57+,59+,69+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1408.64 g/mol, XLogP of 2.96, 12 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 162658591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).