2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid

C69H78F2N14O13 — CID 166611941

About 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid

2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid (PubChem CID 166611941) has the molecular formula C69H78F2N14O13 and a molecular weight of 1349.46 g/mol. Its IUPAC name is 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid
• PubChem CID: 166611941
• Molecular Formula: C69H78F2N14O13
• Molecular Weight: 1349.46 g/mol
• Exact Mass: 1348.58
• IUPAC Name: 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-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]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCC3CCN(CC3)C(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C69H78F2N14O13/c1-37-61(90)78-53(27-42-33-74-50-16-12-44(70)29-48(42)50)62(91)79-54(28-43-34-75-51-17-13-45(71)30-49(43)51)63(92)81-56(32-59(87)88)65(94)80-55(31-46-35-73-36-76-46)64(93)82-57(26-40-7-14-47(98-3)15-8-40)67(96)85-22-4-21-69(85,2)68(97)83-52(60(72)89)25-39-5-10-41(11-6-39)66(95)84-23-19-38(20-24-84)9-18-58(86)77-37/h5-8,10-17,29-30,33-38,52-57,74-75H,4,9,18-28,31-32H2,1-3H3,(H2,72,89)(H,73,76)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,93)(H,83,97)(H,87,88)/t37-,52+,53+,54+,55+,56+,57+,69+/m1/s1
• InChIKey: NZNMWGPJSPYJBQ-SNESQKBSSA-N
• XLogP: 2.57
• TPSA: 394.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.46
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid?

The IUPAC name of 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid (CID 166611941) is 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid.

What is the SMILES notation for 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid?

The canonical SMILES for 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-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]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)CCC3CCN(CC3)C(=O)c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid?

The InChIKey is NZNMWGPJSPYJBQ-SNESQKBSSA-N. The full InChI is InChI=1S/C69H78F2N14O13/c1-37-61(90)78-53(27-42-33-74-50-16-12-44(70)29-48(42)50)62(91)79-54(28-43-34-75-51-17-13-45(71)30-49(43)51)63(92)81-56(32-59(87)88)65(94)80-55(31-46-35-73-36-76-46)64(93)82-57(26-40-7-14-47(98-3)15-8-40)67(96)85-22-4-21-69(85,2)68(97)83-52(60(72)89)25-39-5-10-41(11-6-39)66(95)84-23-19-38(20-24-84)9-18-58(86)77-37/h5-8,10-17,29-30,33-38,52-57,74-75H,4,9,18-28,31-32H2,1-3H3,(H2,72,89)(H,73,76)(H,77,86)(H,78,90)(H,79,91)(H,80,94)(H,81,92)(H,82,93)(H,83,97)(H,87,88)/t37-,52+,53+,54+,55+,56+,57+,69+/m1/s1.

What are the key properties of 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid?

2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid has a molecular weight of 1349.46 g/mol, XLogP of 2.57, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,11S,17S,20S,23S,26S,29S,32R)-8-carbamoyl-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-20-(1H-imidazol-5-ylmethyl)-17-[(4-methoxyphenyl)methyl]-11,32-dimethyl-2,10,16,19,22,25,28,31,34-nonaoxo-1,9,15,18,21,24,27,30,33-nonazatetracyclo[35.2.2.23,6.011,15]tritetraconta-3(43),4,6(42)-trien-23-yl]acetic acid is sourced from PubChem (CID 166611941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).