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

C64H85FN12O11S2 — CID 170375651

About (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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 170375651) has the molecular formula C64H85FN12O11S2 and a molecular weight of 1281.59 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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: 170375651
• Molecular Formula: C64H85FN12O11S2
• Molecular Weight: 1281.59 g/mol
• Exact Mass: 1280.59
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=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/C64H85FN12O11S2/c1-38-58(82)73-50(30-40-17-20-45(78)21-18-40)63(87)77-26-9-16-54(77)62(86)75-52(57(67)81)37-90-36-42-13-7-12-41(28-42)35-89-27-23-55(79)71-48(14-5-6-24-66)59(83)69-34-56(80)72-49(31-43-33-68-47-22-19-44(65)32-46(43)47)60(84)74-51(29-39-10-3-2-4-11-39)64(88)76-25-8-15-53(76)61(85)70-38/h7,12-13,17-22,28,32-33,38-39,48-54,68,78H,2-6,8-11,14-16,23-27,29-31,34-37,66H2,1H3,(H2,67,81)(H,69,83)(H,70,85)(H,71,79)(H,72,80)(H,73,82)(H,74,84)(H,75,86)/t38-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: QWVRYHPKJSMRRV-CZBWBDCWSA-N
• XLogP: 2.98
• TPSA: 349.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	11
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,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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 170375651) is (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=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,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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 QWVRYHPKJSMRRV-CZBWBDCWSA-N. The full InChI is InChI=1S/C64H85FN12O11S2/c1-38-58(82)73-50(30-40-17-20-45(78)21-18-40)63(87)77-26-9-16-54(77)62(86)75-52(57(67)81)37-90-36-42-13-7-12-41(28-42)35-89-27-23-55(79)71-48(14-5-6-24-66)59(83)69-34-56(80)72-49(31-43-33-68-47-22-19-44(65)32-46(43)47)60(84)74-51(29-39-10-3-2-4-11-39)64(88)76-25-8-15-53(76)61(85)70-38/h7,12-13,17-22,28,32-33,38-39,48-54,68,78H,2-6,8-11,14-16,23-27,29-31,34-37,66H2,1H3,(H2,67,81)(H,69,83)(H,70,85)(H,71,79)(H,72,80)(H,73,82)(H,74,84)(H,75,86)/t38-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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 1281.59 g/mol, XLogP of 2.98, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,26S,29S,35S)-35-(4-aminobutyl)-26-(cyclohexylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-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 170375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).