2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid

C75H90F2N14O12S2 — CID 166740191

About 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid

2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid (PubChem CID 166740191) has the molecular formula C75H90F2N14O12S2 and a molecular weight of 1481.76 g/mol. Its IUPAC name is 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid
• PubChem CID: 166740191
• Molecular Formula: C75H90F2N14O12S2
• Molecular Weight: 1481.76 g/mol
• Exact Mass: 1480.63
• IUPAC Name: 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid
• SMILES: C=C(F)/C=C\c1[nH]cc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3ccc4ccc(cc4c3)CSCCNC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1C
• InChI: InChI=1S/C75H90F2N14O12S2/c1-43(76)10-20-57-44(2)51(37-81-57)32-60-69(97)87-61(33-52-38-82-58-21-17-53(77)34-56(52)58)70(98)89-63(36-66(93)94)72(100)88-62(35-54-39-79-42-83-54)71(99)90-64(31-46-13-18-55(103-5)19-14-46)73(101)91-26-8-23-75(91,4)74(102)80-25-28-105-41-48-12-16-49-15-11-47(29-50(49)30-48)40-104-27-22-65(92)85-59(9-6-7-24-78)68(96)84-45(3)67(95)86-60/h10-21,29-30,34,37-39,42,45,59-64,81-82H,1,6-9,22-28,31-33,35-36,40-41,78H2,2-5H3,(H,79,83)(H,80,102)(H,84,96)(H,85,92)(H,86,95)(H,87,97)(H,88,100)(H,89,98)(H,90,99)(H,93,94)/b20-10-/t45-,59+,60+,61+,62+,63+,64+,75+/m1/s1
• InChIKey: MZXYHRKCLHYQIP-ANNSQMBNSA-N
• XLogP: 5.68
• TPSA: 385.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1481.76
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

The IUPAC name of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid (CID 166740191) is 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid.

What is the SMILES notation for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

The canonical SMILES for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid is C=C(F)/C=C\c1[nH]cc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3ccc4ccc(cc4c3)CSCCNC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1C.

What is the InChIKey of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

The InChIKey is MZXYHRKCLHYQIP-ANNSQMBNSA-N. The full InChI is InChI=1S/C75H90F2N14O12S2/c1-43(76)10-20-57-44(2)51(37-81-57)32-60-69(97)87-61(33-52-38-82-58-21-17-53(77)34-56(52)58)70(98)89-63(36-66(93)94)72(100)88-62(35-54-39-79-42-83-54)71(99)90-64(31-46-13-18-55(103-5)19-14-46)73(101)91-26-8-23-75(91,4)74(102)80-25-28-105-41-48-12-16-49-15-11-47(29-50(49)30-48)40-104-27-22-65(92)85-59(9-6-7-24-78)68(96)84-45(3)67(95)86-60/h10-21,29-30,34,37-39,42,45,59-64,81-82H,1,6-9,22-28,31-33,35-36,40-41,78H2,2-5H3,(H,79,83)(H,80,102)(H,84,96)(H,85,92)(H,86,95)(H,87,97)(H,88,100)(H,89,98)(H,90,99)(H,93,94)/b20-10-/t45-,59+,60+,61+,62+,63+,64+,75+/m1/s1.

What are the key properties of 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid?

2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid has a molecular weight of 1481.76 g/mol, XLogP of 5.68, 17 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-26-[[5-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-14-[(4-methoxyphenyl)methyl]-8,29-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatetracyclo[37.5.3.08,12.042,46]heptatetraconta-1(45),39(47),40,42(46),43-pentaen-20-yl]acetic acid is sourced from PubChem (CID 166740191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).