2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

C67H76F2N14O13 — CID 166611906

About 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (PubChem CID 166611906) has the molecular formula C67H76F2N14O13 and a molecular weight of 1323.43 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
• PubChem CID: 166611906
• Molecular Formula: C67H76F2N14O13
• Molecular Weight: 1323.43 g/mol
• Exact Mass: 1322.57
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-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)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C67H76F2N14O13/c1-36-59(88)77-51(27-41-33-73-48-20-16-42(68)28-47(41)48)61(90)78-52(26-40-32-74-49-29-43(69)15-19-46(40)49)62(91)80-54(31-57(85)86)64(93)79-53(30-44-34-71-35-75-44)63(92)81-55(25-38-11-17-45(96-3)18-12-38)65(94)83-23-7-21-67(83,2)66(95)82-50(58(70)87)24-37-9-13-39(14-10-37)60(89)72-22-6-4-5-8-56(84)76-36/h9-20,28-29,32-36,50-55,73-74H,4-8,21-27,30-31H2,1-3H3,(H2,70,87)(H,71,75)(H,72,89)(H,76,84)(H,77,88)(H,78,90)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,85,86)/t36-,50+,51+,52+,53+,54+,55+,67+/m1/s1
• InChIKey: KBHNLEAAWDBQOY-RXISQUKXSA-N
• XLogP: 2.23
• TPSA: 402.99 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.43
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (CID 166611906) is 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-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)CCCCCNC(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?

The InChIKey is KBHNLEAAWDBQOY-RXISQUKXSA-N. The full InChI is InChI=1S/C67H76F2N14O13/c1-36-59(88)77-51(27-41-33-73-48-20-16-42(68)28-47(41)48)61(90)78-52(26-40-32-74-49-29-43(69)15-19-46(40)49)62(91)80-54(31-57(85)86)64(93)79-53(30-44-34-71-35-75-44)63(92)81-55(25-38-11-17-45(96-3)18-12-38)65(94)83-23-7-21-67(83,2)66(95)82-50(58(70)87)24-37-9-13-39(14-10-37)60(89)72-22-6-4-5-8-56(84)76-36/h9-20,28-29,32-36,50-55,73-74H,4-8,21-27,30-31H2,1-3H3,(H2,70,87)(H,71,75)(H,72,89)(H,76,84)(H,77,88)(H,78,90)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,85,86)/t36-,50+,51+,52+,53+,54+,55+,67+/m1/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?

2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid has a molecular weight of 1323.43 g/mol, XLogP of 2.23, 12 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,24S,27R)-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-15-(1H-imidazol-5-ylmethyl)-12-[(4-methoxyphenyl)methyl]-6,27-dimethyl-5,11,14,17,20,23,26,29,36-nonaoxo-4,10,13,16,19,22,25,28,35-nonazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is sourced from PubChem (CID 166611906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).