2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid

C71H82F2N18O13 — CID 166611924

About 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid

2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid (PubChem CID 166611924) has the molecular formula C71H82F2N18O13 and a molecular weight of 1433.55 g/mol. Its IUPAC name is 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid
• PubChem CID: 166611924
• Molecular Formula: C71H82F2N18O13
• Molecular Weight: 1433.55 g/mol
• Exact Mass: 1432.63
• IUPAC Name: 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C71H82F2N18O13/c1-38-63(96)82-55(28-42-34-77-51-20-13-43(72)29-50(42)51)65(98)83-56(27-41-33-78-53-30-44(73)12-19-49(41)53)66(99)85-58(32-61(93)94)68(101)84-57(31-46-35-76-37-79-46)67(100)86-59(26-40-10-17-48(104-3)18-11-40)69(102)90-24-6-22-71(90,2)70(103)87-54(62(75)95)25-39-8-15-47(16-9-39)91-36-45(88-89-91)14-21-60(92)81-52(64(97)80-38)7-4-5-23-74/h8-13,15-20,29-30,33-38,52,54-59,77-78H,4-7,14,21-28,31-32,74H2,1-3H3,(H2,75,95)(H,76,79)(H,80,97)(H,81,92)(H,82,96)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,93,94)/t38-,52+,54+,55+,56+,57+,58+,59+,71+/m1/s1
• InChIKey: AJZBVLLSJQDMDN-DKNHBJCXSA-N
• XLogP: 1.07
• TPSA: 459.72 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.55
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid?

The IUPAC name of 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid (CID 166611924) is 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid.

What is the SMILES notation for 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid?

The canonical SMILES for 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4cc(F)ccc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid?

The InChIKey is AJZBVLLSJQDMDN-DKNHBJCXSA-N. The full InChI is InChI=1S/C71H82F2N18O13/c1-38-63(96)82-55(28-42-34-77-51-20-13-43(72)29-50(42)51)65(98)83-56(27-41-33-78-53-30-44(73)12-19-49(41)53)66(99)85-58(32-61(93)94)68(101)84-57(31-46-35-76-37-79-46)67(100)86-59(26-40-10-17-48(104-3)18-11-40)69(102)90-24-6-22-71(90,2)70(103)87-54(62(75)95)25-39-8-15-47(16-9-39)91-36-45(88-89-91)14-21-60(92)81-52(64(97)80-38)7-4-5-23-74/h8-13,15-20,29-30,33-38,52,54-59,77-78H,4-7,14,21-28,31-32,74H2,1-3H3,(H2,75,95)(H,76,79)(H,80,97)(H,81,92)(H,82,96)(H,83,98)(H,84,101)(H,85,99)(H,86,100)(H,87,103)(H,93,94)/t38-,52+,54+,55+,56+,57+,58+,59+,71+/m1/s1.

What are the key properties of 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid?

2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid has a molecular weight of 1433.55 g/mol, XLogP of 1.07, 16 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,13R,16S,19S,22S,25S,28S,34S,37S)-10-(4-aminobutyl)-37-carbamoyl-16-[(5-fluoro-1H-indol-3-yl)methyl]-19-[(6-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-8,11,14,17,20,23,26,29,35-nonaoxo-2,3,4,9,12,15,18,21,24,27,30,36-dodecazatetracyclo[37.2.2.12,5.030,34]tetratetraconta-1(42),3,5(44),39(43),40-pentaen-22-yl]acetic acid is sourced from PubChem (CID 166611924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).