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

C70H86F2N12O12S2 — CID 158203476

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

(5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 158203476) has the molecular formula C70H86F2N12O12S2 and a molecular weight of 1389.66 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-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,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• PubChem CID: 158203476
• Molecular Formula: C70H86F2N12O12S2
• Molecular Weight: 1389.66 g/mol
• Exact Mass: 1388.59
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• SMILES: CO[C@H](C)[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)CC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C70H86F2N12O12S2/c1-40(96-3)61-66(92)80-56(28-41-13-17-49(85)18-14-41)68(94)84-25-8-22-70(84,2)69(95)81-58(62(74)88)39-98-38-43-10-6-9-42(27-43)37-97-26-21-50(86)29-44(11-4-5-23-73)63(89)77-36-60(87)78-55(30-45-34-75-53-19-15-47(71)32-51(45)53)64(90)79-57(67(93)83-24-7-12-59(83)65(91)82-61)31-46-35-76-54-20-16-48(72)33-52(46)54/h6,9-10,13-20,27,32-35,40,44,55-59,61,75-76,85H,4-5,7-8,11-12,21-26,28-31,36-39,73H2,1-3H3,(H2,74,88)(H,77,89)(H,78,87)(H,79,90)(H,80,92)(H,81,95)(H,82,91)/t40-,44-,55+,56+,57+,58+,59+,61+,70+/m1/s1
• InChIKey: GBFHKAUFJKTPSM-WMOKXORXSA-N
• XLogP: 4.37
• TPSA: 362.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	11
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,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-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,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 158203476) is (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-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,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-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,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is CO[C@H](C)[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)CC(=O)CCSCc2cccc(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,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The InChIKey is GBFHKAUFJKTPSM-WMOKXORXSA-N. The full InChI is InChI=1S/C70H86F2N12O12S2/c1-40(96-3)61-66(92)80-56(28-41-13-17-49(85)18-14-41)68(94)84-25-8-22-70(84,2)69(95)81-58(62(74)88)39-98-38-43-10-6-9-42(27-43)37-97-26-21-50(86)29-44(11-4-5-23-73)63(89)77-36-60(87)78-55(30-45-34-75-53-19-15-47(71)32-51(45)53)64(90)79-57(67(93)83-24-7-12-59(83)65(91)82-61)31-46-35-76-54-20-16-48(72)33-52(46)54/h6,9-10,13-20,27,32-35,40,44,55-59,61,75-76,85H,4-5,7-8,11-12,21-26,28-31,36-39,73H2,1-3H3,(H2,74,88)(H,77,89)(H,78,87)(H,79,90)(H,80,92)(H,81,95)(H,82,91)/t40-,44-,55+,56+,57+,58+,59+,61+,70+/m1/s1.

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

(5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1389.66 g/mol, XLogP of 4.37, 13 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,26S,29S,35R)-35-(4-aminobutyl)-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-[(1R)-1-methoxyethyl]-8-methyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 158203476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).