4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid

C68H82F2N12O12S2 — CID 166611902

About 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid

4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid (PubChem CID 166611902) has the molecular formula C68H82F2N12O12S2 and a molecular weight of 1361.61 g/mol. Its IUPAC name is 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid
• PubChem CID: 166611902
• Molecular Formula: C68H82F2N12O12S2
• Molecular Weight: 1361.61 g/mol
• Exact Mass: 1360.56
• IUPAC Name: 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]3C[C@H](N)CN3C(=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](C)NC(=O)CCSCc3ccc(cc3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H82F2N12O12S2/c1-38-60(86)76-39(2)61(87)78-54(28-43-33-73-51-19-15-45(69)30-49(43)51)63(89)80-56(29-44-34-74-52-20-16-46(70)31-50(44)52)65(91)81-35-47(71)32-57(81)64(90)77-53(7-5-8-59(84)85)62(88)79-55(27-40-13-17-48(94-4)18-14-40)66(92)82-24-6-22-68(82,3)67(93)72-23-26-96-37-42-11-9-41(10-12-42)36-95-25-21-58(83)75-38/h9-20,30-31,33-34,38-39,47,53-57,73-74H,5-8,21-29,32,35-37,71H2,1-4H3,(H,72,93)(H,75,83)(H,76,86)(H,77,90)(H,78,87)(H,79,88)(H,80,89)(H,84,85)/t38-,39+,47-,53-,54-,55-,56-,57-,68-/m0/s1
• InChIKey: JNRNKVCHVLDNSD-FNCQJPTRSA-N
• XLogP: 4.16
• TPSA: 348.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid?

The IUPAC name of 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid (CID 166611902) is 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid.

What is the SMILES notation for 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid?

The canonical SMILES for 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]3C[C@H](N)CN3C(=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](C)NC(=O)CCSCc3ccc(cc3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid?

The InChIKey is JNRNKVCHVLDNSD-FNCQJPTRSA-N. The full InChI is InChI=1S/C68H82F2N12O12S2/c1-38-60(86)76-39(2)61(87)78-54(28-43-33-73-51-19-15-45(69)30-49(43)51)63(89)80-56(29-44-34-74-52-20-16-46(70)31-50(44)52)65(91)81-35-47(71)32-57(81)64(90)77-53(7-5-8-59(84)85)62(88)79-55(27-40-13-17-48(94-4)18-14-40)66(92)82-24-6-22-68(82,3)67(93)72-23-26-96-37-42-11-9-41(10-12-42)36-95-25-21-58(83)75-38/h9-20,30-31,33-34,38-39,47,53-57,73-74H,5-8,21-29,32,35-37,71H2,1-4H3,(H,72,93)(H,75,83)(H,76,86)(H,77,90)(H,78,87)(H,79,88)(H,80,89)(H,84,85)/t38-,39+,47-,53-,54-,55-,56-,57-,68-/m0/s1.

What are the key properties of 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid?

4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid has a molecular weight of 1361.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid is sourced from PubChem (CID 166611902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).