2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid

C95H120F3N17O17S2 — CID 162291553

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid (PubChem CID 162291553) has the molecular formula C95H120F3N17O17S2 and a molecular weight of 1893.23 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid
• PubChem CID: 162291553
• Molecular Formula: C95H120F3N17O17S2
• Molecular Weight: 1893.23 g/mol
• Exact Mass: 1891.84
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid
• SMILES: CCC[C@H](NC(C)=O)C(=O)C[C@H](CC1=CN=CC1)C(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCC3CCC(F)CC32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C95H120F3N17O17S2/c1-4-9-72(106-53(2)116)82(118)38-61(33-56-28-30-101-44-56)94(131)114(3)81(35-55-14-21-64(96)22-15-55)93(130)113-79-51-134-49-58-11-7-10-57(32-58)48-133-50-63(86(100)123)39-83(119)80-13-8-31-115(80)95(132)78(34-54-16-25-68(117)26-17-54)112-90(127)76(42-67-46-102-52-105-67)110-91(128)77(43-85(121)122)111-89(126)75(36-60-19-18-59-20-23-65(97)40-69(59)60)109-88(125)74(37-62-45-103-71-27-24-66(98)41-70(62)71)107-84(120)47-104-87(124)73(108-92(79)129)12-5-6-29-99/h7,10-11,14-17,21-22,24-27,30,32,41,44-46,52,59-61,63,65,69,72-81,103,117H,4-6,8-9,12-13,18-20,23,28-29,31,33-40,42-43,47-51,99H2,1-3H3,(H2,100,123)(H,102,105)(H,104,124)(H,106,116)(H,107,120)(H,108,129)(H,109,125)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,121,122)/t59?,60?,61-,63-,65?,69?,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
• InChIKey: ISPTYPQDRNQKKS-TVPGLQFVSA-N
• XLogP: 5.50
• TPSA: 520.13 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.23
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid (CID 162291553) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid is CCC[C@H](NC(C)=O)C(=O)C[C@H](CC1=CN=CC1)C(=O)N(C)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCC3CCC(F)CC32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid?

The InChIKey is ISPTYPQDRNQKKS-TVPGLQFVSA-N. The full InChI is InChI=1S/C95H120F3N17O17S2/c1-4-9-72(106-53(2)116)82(118)38-61(33-56-28-30-101-44-56)94(131)114(3)81(35-55-14-21-64(96)22-15-55)93(130)113-79-51-134-49-58-11-7-10-57(32-58)48-133-50-63(86(100)123)39-83(119)80-13-8-31-115(80)95(132)78(34-54-16-25-68(117)26-17-54)112-90(127)76(42-67-46-102-52-105-67)110-91(128)77(43-85(121)122)111-89(126)75(36-60-19-18-59-20-23-65(97)40-69(59)60)109-88(125)74(37-62-45-103-71-27-24-66(98)41-70(62)71)107-84(120)47-104-87(124)73(108-92(79)129)12-5-6-29-99/h7,10-11,14-17,21-22,24-27,30,32,41,44-46,52,59-61,63,65,69,72-81,103,117H,4-6,8-9,12-13,18-20,23,28-29,31,33-40,42-43,47-51,99H2,1-3H3,(H2,100,123)(H,102,105)(H,104,124)(H,106,116)(H,107,120)(H,108,129)(H,109,125)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,121,122)/t59?,60?,61-,63-,65?,69?,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid has a molecular weight of 1893.23 g/mol, XLogP of 5.50, 29 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S,5S)-5-acetamido-4-oxo-2-(3H-pyrrol-4-ylmethyl)octanoyl]-methylamino]-3-(4-fluorophenyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-12,15,18,21,24,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(43),39,41-trien-20-yl]acetic acid is sourced from PubChem (CID 162291553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).