2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C83H100F3N15O13S2 — CID 166740158

About 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 166740158) has the molecular formula C83H100F3N15O13S2 and a molecular weight of 1636.93 g/mol. Its IUPAC name is 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 166740158
• Molecular Formula: C83H100F3N15O13S2
• Molecular Weight: 1636.93 g/mol
• Exact Mass: 1635.70
• IUPAC Name: 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](Cc3ccc(F)cc3)CN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2(C3CCCCCCC3)CNc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C83H100F3N15O13S2/c84-55-18-14-48(15-19-55)29-52-32-71-81(113)100-70(75(88)107)45-116-44-51-10-8-9-50(30-51)43-115-28-26-72(103)94-64(13-6-7-27-87)76(108)91-41-73(104)95-65(33-53-39-90-62-24-20-56(85)34-60(53)62)77(109)99-69(38-83(54-11-4-2-1-3-5-12-54)46-92-63-25-21-57(86)35-61(63)83)80(112)97-67(37-74(105)106)79(111)96-66(36-58-40-89-47-93-58)78(110)98-68(82(114)101(71)42-52)31-49-16-22-59(102)23-17-49/h8-10,14-25,30,34-35,39-40,47,52,54,64-71,90,92,102H,1-7,11-13,26-29,31-33,36-38,41-46,87H2,(H2,88,107)(H,89,93)(H,91,108)(H,94,103)(H,95,104)(H,96,111)(H,97,112)(H,98,110)(H,99,109)(H,100,113)(H,105,106)/t52-,64+,65+,66+,67+,68+,69+,70+,71+,83?/m1/s1
• InChIKey: AHYQSCUSGUNHCH-SDMIBYBASA-N
• XLogP: 5.78
• TPSA: 436.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.93
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 166740158) is 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](Cc3ccc(F)cc3)CN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2(C3CCCCCCC3)CNc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is AHYQSCUSGUNHCH-SDMIBYBASA-N. The full InChI is InChI=1S/C83H100F3N15O13S2/c84-55-18-14-48(15-19-55)29-52-32-71-81(113)100-70(75(88)107)45-116-44-51-10-8-9-50(30-51)43-115-28-26-72(103)94-64(13-6-7-27-87)76(108)91-41-73(104)95-65(33-53-39-90-62-24-20-56(85)34-60(53)62)77(109)99-69(38-83(54-11-4-2-1-3-5-12-54)46-92-63-25-21-57(86)35-61(63)83)80(112)97-67(37-74(105)106)79(111)96-66(36-58-40-89-47-93-58)78(110)98-68(82(114)101(71)42-52)31-49-16-22-59(102)23-17-49/h8-10,14-25,30,34-35,39-40,47,52,54,64-71,90,92,102H,1-7,11-13,26-29,31-33,36-38,41-46,87H2,(H2,88,107)(H,89,93)(H,91,108)(H,94,103)(H,95,104)(H,96,111)(H,97,112)(H,98,110)(H,99,109)(H,100,113)(H,105,106)/t52-,64+,65+,66+,67+,68+,69+,70+,71+,83?/m1/s1.

What are the key properties of 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1636.93 g/mol, XLogP of 5.78, 18 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,10R,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(3-cyclooctyl-5-fluoro-1,2-dihydroindol-3-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-10-[(4-fluorophenyl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 166740158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).