2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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

C69H78F2N12O13S2 — CID 162291525

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 162291525) has the molecular formula C69H78F2N12O13S2 and a molecular weight of 1385.58 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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: 162291525
• Molecular Formula: C69H78F2N12O13S2
• Molecular Weight: 1385.58 g/mol
• Exact Mass: 1384.52
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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: CCC[C@@H]1NC(=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](CC2=CCc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C69H78F2N12O13S2/c1-2-5-52-64(91)75-33-61(87)78-53(25-43-31-74-51-18-15-46(71)28-50(43)51)65(92)79-54(24-42-12-11-41-13-14-45(70)27-49(41)42)66(93)81-56(30-62(88)89)68(95)80-55(29-47-32-73-37-76-47)67(94)82-57(23-38-9-16-48(84)17-10-38)69(96)83-20-4-8-58(83)59(85)26-44(63(72)90)36-98-35-40-7-3-6-39(22-40)34-97-21-19-60(86)77-52/h3,6-7,9-10,12-18,22,27-28,31-32,37,44,52-58,74,84H,2,4-5,8,11,19-21,23-26,29-30,33-36H2,1H3,(H2,72,90)(H,73,76)(H,75,91)(H,77,86)(H,78,87)(H,79,92)(H,80,95)(H,81,93)(H,82,94)(H,88,89)/t44-,52-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: ODIYTNKKRBGGOO-XQJSJMPCSA-N
• XLogP: 3.85
• TPSA: 386.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 162291525) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 CCC[C@@H]1NC(=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](CC2=CCc3ccc(F)cc32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 ODIYTNKKRBGGOO-XQJSJMPCSA-N. The full InChI is InChI=1S/C69H78F2N12O13S2/c1-2-5-52-64(91)75-33-61(87)78-53(25-43-31-74-51-18-15-46(71)28-50(43)51)65(92)79-54(24-42-12-11-41-13-14-45(70)27-49(41)42)66(93)81-56(30-62(88)89)68(95)80-55(29-47-32-73-37-76-47)67(94)82-57(23-38-9-16-48(84)17-10-38)69(96)83-20-4-8-58(83)59(85)26-44(63(72)90)36-98-35-40-7-3-6-39(22-40)34-97-21-19-60(86)77-52/h3,6-7,9-10,12-18,22,27-28,31-32,37,44,52-58,74,84H,2,4-5,8,11,19-21,23-26,29-30,33-36H2,1H3,(H2,72,90)(H,73,76)(H,75,91)(H,77,86)(H,78,87)(H,79,92)(H,80,95)(H,81,93)(H,82,94)(H,88,89)/t44-,52-,53-,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 1385.58 g/mol, XLogP of 3.85, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-23-[(6-fluoro-3H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-32-propyl-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 162291525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).