4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate

C69H80F5N15O15S2 — CID 159000280

About 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate

4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate (PubChem CID 159000280) has the molecular formula C69H80F5N15O15S2 and a molecular weight of 1518.61 g/mol. Its IUPAC name is 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate
• PubChem CID: 159000280
• Molecular Formula: C69H80F5N15O15S2
• Molecular Weight: 1518.61 g/mol
• Exact Mass: 1517.53
• IUPAC Name: 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate
• SMILES: CC1(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C67H79F2N15O13S2.C2HF3O2/c1-67(2)66(97)83-55(59(71)90)34-99-33-38-7-5-6-37(20-38)32-98-19-17-56(86)77-49(8-3-4-18-70)60(91)75-31-57(87)78-51(22-39-28-73-47-15-11-41(68)24-45(39)47)61(92)80-52(23-40-29-74-48-16-12-42(69)25-46(40)48)62(93)82-54(27-58(88)89)64(95)81-53(26-43-30-72-35-76-43)63(94)79-50(65(96)84-67)21-36-9-13-44(85)14-10-36;3-2(4,5)1(6)7/h5-7,9-16,20,24-25,28-30,35,49-55,73-74,85H,3-4,8,17-19,21-23,26-27,31-34,70H2,1-2H3,(H2,71,90)(H,72,76)(H,75,91)(H,77,86)(H,78,87)(H,79,94)(H,80,92)(H,81,95)(H,82,93)(H,83,97)(H,84,96)(H,88,89);(H,6,7)/t49-,50-,51-,52-,53-,54-,55-;/m0./s1
• InChIKey: KDSRNWMNHWGLQH-HRZQEVKASA-N
• XLogP: 0.27
• TPSA: 490.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.61
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate?

The IUPAC name of 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate (CID 159000280) is 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate is CC1(C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate?

The InChIKey is KDSRNWMNHWGLQH-HRZQEVKASA-N. The full InChI is InChI=1S/C67H79F2N15O13S2.C2HF3O2/c1-67(2)66(97)83-55(59(71)90)34-99-33-38-7-5-6-37(20-38)32-98-19-17-56(86)77-49(8-3-4-18-70)60(91)75-31-57(87)78-51(22-39-28-73-47-15-11-41(68)24-45(39)47)61(92)80-52(23-40-29-74-48-16-12-42(69)25-46(40)48)62(93)82-54(27-58(88)89)64(95)81-53(26-43-30-72-35-76-43)63(94)79-50(65(96)84-67)21-36-9-13-44(85)14-10-36;3-2(4,5)1(6)7/h5-7,9-16,20,24-25,28-30,35,49-55,73-74,85H,3-4,8,17-19,21-23,26-27,31-34,70H2,1-2H3,(H2,71,90)(H,72,76)(H,75,91)(H,77,86)(H,78,87)(H,79,94)(H,80,92)(H,81,95)(H,82,93)(H,83,97)(H,84,96)(H,88,89);(H,6,7)/t49-,50-,51-,52-,53-,54-,55-;/m0./s1.

What are the key properties of 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate?

4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate has a molecular weight of 1518.61 g/mol, XLogP of 0.27, 15 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R,11S,14S,17S,20S,23S,29S)-5-carbamoyl-17-(carboxymethyl)-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-8,8-dimethyl-7,10,13,16,19,22,25,28,31-nonaoxo-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-29-yl]butylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 159000280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).