(5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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

C68H82F3N13O12S2 — CID 166611797

About (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 166611797) has the molecular formula C68H82F3N13O12S2 and a molecular weight of 1394.61 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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: 166611797
• Molecular Formula: C68H82F3N13O12S2
• Molecular Weight: 1394.61 g/mol
• Exact Mass: 1393.56
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C68H82F3N13O12S2/c1-37(85)59-64(93)80-53(26-38-9-13-46(86)14-10-38)66(95)84-21-6-18-68(84,2)67(96)81-55(60(73)89)36-98-35-40-23-39(24-45(71)25-40)34-97-22-17-57(87)77-51(7-3-4-19-72)61(90)76-33-58(88)78-52(27-41-31-74-49-15-11-43(69)29-47(41)49)62(91)79-54(65(94)83-20-5-8-56(83)63(92)82-59)28-42-32-75-50-16-12-44(70)30-48(42)50/h9-16,23-25,29-32,37,51-56,59,74-75,85-86H,3-8,17-22,26-28,33-36,72H2,1-2H3,(H2,73,89)(H,76,90)(H,77,87)(H,78,88)(H,79,91)(H,80,93)(H,81,96)(H,82,92)/t37-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1
• InChIKey: DSUVELDKXDKGHU-WPCSGHSJSA-N
• XLogP: 2.76
• TPSA: 385.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.61
LogP ≤ 5	2.76
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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 166611797) is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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](O)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 DSUVELDKXDKGHU-WPCSGHSJSA-N. The full InChI is InChI=1S/C68H82F3N13O12S2/c1-37(85)59-64(93)80-53(26-38-9-13-46(86)14-10-38)66(95)84-21-6-18-68(84,2)67(96)81-55(60(73)89)36-98-35-40-23-39(24-45(71)25-40)34-97-22-17-57(87)77-51(7-3-4-19-72)61(90)76-33-58(88)78-52(27-41-31-74-49-15-11-43(69)29-47(41)49)62(91)79-54(65(94)83-20-5-8-56(83)63(92)82-59)28-42-32-75-50-16-12-44(70)30-48(42)50/h9-16,23-25,29-32,37,51-56,59,74-75,85-86H,3-8,17-22,26-28,33-36,72H2,1-2H3,(H2,73,89)(H,76,90)(H,77,87)(H,78,88)(H,79,91)(H,80,93)(H,81,96)(H,82,92)/t37-,51+,52+,53+,54+,55+,56+,59+,68+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 1394.61 g/mol, XLogP of 2.76, 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,26S,29S,35S)-35-(4-aminobutyl)-44-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8-methyl-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 166611797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).