2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid

C68H75F2N17O13 — CID 166611943

About 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid

2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid (PubChem CID 166611943) has the molecular formula C68H75F2N17O13 and a molecular weight of 1376.45 g/mol. Its IUPAC name is 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid
• PubChem CID: 166611943
• Molecular Formula: C68H75F2N17O13
• Molecular Weight: 1376.45 g/mol
• Exact Mass: 1375.57
• IUPAC Name: 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)C3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H75F2N17O13/c1-35-60(92)78-53(24-39-30-73-49-17-10-41(69)26-47(39)49)62(94)79-54(25-40-31-74-50-18-11-42(70)27-48(40)50)63(95)81-56(29-58(89)90)65(97)80-55(28-44-32-72-34-75-44)64(96)82-57(23-38-8-15-46(100-4)16-9-38)66(98)86-21-5-20-68(86,3)67(99)83-52(59(71)91)22-37-6-13-45(14-7-37)87-33-43(84-85-87)12-19-51(61(93)76-35)77-36(2)88/h6-11,13-18,26-27,30-35,51-57,73-74H,5,12,19-25,28-29H2,1-4H3,(H2,71,91)(H,72,75)(H,76,93)(H,77,88)(H,78,92)(H,79,94)(H,80,97)(H,81,95)(H,82,96)(H,83,99)(H,89,90)/t35-,51+,52-,53-,54-,55-,56-,57-,68?/m0/s1
• InChIKey: AMADQZYKECSVOD-HQEIXELQSA-N
• XLogP: 0.96
• TPSA: 433.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.45
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid?

The IUPAC name of 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid (CID 166611943) is 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid.

What is the SMILES notation for 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid?

The canonical SMILES for 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)C3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid?

The InChIKey is AMADQZYKECSVOD-HQEIXELQSA-N. The full InChI is InChI=1S/C68H75F2N17O13/c1-35-60(92)78-53(24-39-30-73-49-17-10-41(69)26-47(39)49)62(94)79-54(25-40-31-74-50-18-11-42(70)27-48(40)50)63(95)81-56(29-58(89)90)65(97)80-55(28-44-32-72-34-75-44)64(96)82-57(23-38-8-15-46(100-4)16-9-38)66(98)86-21-5-20-68(86,3)67(99)83-52(59(71)91)22-37-6-13-45(14-7-37)87-33-43(84-85-87)12-19-51(61(93)76-35)77-36(2)88/h6-11,13-18,26-27,30-35,51-57,73-74H,5,12,19-25,28-29H2,1-4H3,(H2,71,91)(H,72,75)(H,76,93)(H,77,88)(H,78,92)(H,79,94)(H,80,97)(H,81,95)(H,82,96)(H,83,99)(H,89,90)/t35-,51+,52-,53-,54-,55-,56-,57-,68?/m0/s1.

What are the key properties of 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid?

2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid has a molecular weight of 1376.45 g/mol, XLogP of 0.96, 13 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,11S,14S,17S,20S,23S,26S,32S,35S)-8-acetamido-35-carbamoyl-14,17-bis[(5-fluoro-1H-indol-3-yl)methyl]-23-(1H-imidazol-4-ylmethyl)-26-[(4-methoxyphenyl)methyl]-11,32-dimethyl-9,12,15,18,21,24,27,33-octaoxo-2,3,4,10,13,16,19,22,25,28,34-undecazatetracyclo[35.2.2.12,5.028,32]dotetraconta-1(40),3,5(42),37(41),38-pentaen-20-yl]acetic acid is sourced from PubChem (CID 166611943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).