2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

C75H89F2N13O14 — CID 157142287

About 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid

2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (PubChem CID 157142287) has the molecular formula C75H89F2N13O14 and a molecular weight of 1434.61 g/mol. Its IUPAC name is 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
• PubChem CID: 157142287
• Molecular Formula: C75H89F2N13O14
• Molecular Weight: 1434.61 g/mol
• Exact Mass: 1433.66
• IUPAC Name: 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C75H89F2N13O14/c1-42-68(97)87-60(30-48-19-18-47-20-21-51(76)34-55(47)48)71(100)86-59(31-50-39-80-57-25-22-52(77)35-56(50)57)64(92)32-49(33-67(95)96)69(98)88-61(36-53-40-79-41-82-53)72(101)89-63(29-45-16-23-54(104-4)24-17-45)74(103)90-28-8-26-75(90,3)65(93)11-7-9-44-12-14-46(15-13-44)38-81-66(94)37-62(84-43(2)91)73(102)85-58(70(99)83-42)10-5-6-27-78/h12-17,19-25,34-35,39-42,49,58-63,80H,5-11,18,26-33,36-38,78H2,1-4H3,(H,79,82)(H,81,94)(H,83,99)(H,84,91)(H,85,102)(H,86,100)(H,87,97)(H,88,98)(H,89,101)(H,95,96)/t42-,49+,58+,59+,60+,61+,62+,63+,75+/m1/s1
• InChIKey: AKIBBTDAOIEIDT-KLXRWCQXSA-N
• XLogP: 3.84
• TPSA: 404.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The IUPAC name of 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid (CID 157142287) is 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(C)=O)CC(=O)NCc3ccc(cc3)CCCC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

The InChIKey is AKIBBTDAOIEIDT-KLXRWCQXSA-N. The full InChI is InChI=1S/C75H89F2N13O14/c1-42-68(97)87-60(30-48-19-18-47-20-21-51(76)34-55(47)48)71(100)86-59(31-50-39-80-57-25-22-52(77)35-56(50)57)64(92)32-49(33-67(95)96)69(98)88-61(36-53-40-79-41-82-53)72(101)89-63(29-45-16-23-54(104-4)24-17-45)74(103)90-28-8-26-75(90,3)65(93)11-7-9-44-12-14-46(15-13-44)38-81-66(94)37-62(84-43(2)91)73(102)85-58(70(99)83-42)10-5-6-27-78/h12-17,19-25,34-35,39-42,49,58-63,80H,5-11,18,26-33,36-38,78H2,1-4H3,(H,79,82)(H,81,94)(H,83,99)(H,84,91)(H,85,102)(H,86,100)(H,87,97)(H,88,98)(H,89,101)(H,95,96)/t42-,49+,58+,59+,60+,61+,62+,63+,75+/m1/s1.

What are the key properties of 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid?

2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid has a molecular weight of 1434.61 g/mol, XLogP of 3.84, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,12S,15S,18S,21S,24S,27R,30S,33S)-33-acetamido-30-(4-aminobutyl)-24-[(6-fluoro-3H-inden-1-yl)methyl]-21-[(5-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,32,35-decaoxo-10,13,16,22,25,28,31,36-octazatricyclo[36.2.2.06,10]dotetraconta-1(41),38(42),39-trien-18-yl]acetic acid is sourced from PubChem (CID 157142287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).