2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid

C71H91F2N13O13S2 — CID 162293374

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 162293374) has the molecular formula C71H91F2N13O13S2 and a molecular weight of 1436.72 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 162293374
• Molecular Formula: C71H91F2N13O13S2
• Molecular Weight: 1436.72 g/mol
• Exact Mass: 1435.63
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid
• SMILES: CN1C(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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]1CCCCN
• InChI: InChI=1S/C71H91F2N13O13S2/c1-85-60(8-2-3-21-74)70(98)78-35-62(89)80-54(27-45-33-77-53-19-16-48(73)30-52(45)53)66(94)81-55(26-44-13-12-43-14-15-47(72)29-51(43)44)67(95)83-57(32-64(91)92)69(97)82-56(31-49-34-76-39-79-49)68(96)84-58(25-40-10-17-50(87)18-11-40)71(99)86-22-5-9-59(86)61(88)28-46(65(75)93)38-101-37-42-7-4-6-41(24-42)36-100-23-20-63(85)90/h4,6-7,10-11,16-19,24,30,33-34,39,43-44,46-47,51,54-60,77,87H,2-3,5,8-9,12-15,20-23,25-29,31-32,35-38,74H2,1H3,(H2,75,93)(H,76,79)(H,78,98)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,91,92)/t43?,44?,46-,47?,51?,54-,55-,56-,57-,58-,59-,60-/m0/s1
• InChIKey: FAVOTFWOMKMCNZ-STLANGPASA-N
• XLogP: 3.91
• TPSA: 403.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid (CID 162293374) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid is CN1C(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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]1CCCCN.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is FAVOTFWOMKMCNZ-STLANGPASA-N. The full InChI is InChI=1S/C71H91F2N13O13S2/c1-85-60(8-2-3-21-74)70(98)78-35-62(89)80-54(27-45-33-77-53-19-16-48(73)30-52(45)53)66(94)81-55(26-44-13-12-43-14-15-47(72)29-51(43)44)67(95)83-57(32-64(91)92)69(97)82-56(31-49-34-76-39-79-49)68(96)84-58(25-40-10-17-50(87)18-11-40)71(99)86-22-5-9-59(86)61(88)28-46(65(75)93)38-101-37-42-7-4-6-41(24-42)36-100-23-20-63(85)90/h4,6-7,10-11,16-19,24,30,33-34,39,43-44,46-47,51,54-60,77,87H,2-3,5,8-9,12-15,20-23,25-29,31-32,35-38,74H2,1H3,(H2,75,93)(H,76,79)(H,78,98)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,91,92)/t43?,44?,46-,47?,51?,54-,55-,56-,57-,58-,59-,60-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1436.72 g/mol, XLogP of 3.91, 15 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-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-5-ylmethyl)-33-methyl-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(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 162293374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).