2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
C68H73F2N15O13 — CID 158850105
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=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)CNC(=O)[C@H](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
InChIInChI=1S/C68H73F2N15O13/c1-36(86)76-56-29-45-35-85(83-82-45)46-11-5-37(6-12-46)22-53(61(71)91)81-67(97)68(2)18-4-20-84(68)66(96)57(23-38-7-13-47(98-3)14-8-38)80-62(92)40(21-39-17-19-72-31-39)26-58(87)52(30-60(89)90)78-65(95)55(25-42-33-74-51-16-10-44(70)28-49(42)51)79-64(94)54(77-59(88)34-75-63(56)93)24-41-32-73-50-15-9-43(69)27-48(41)50/h5-16,19,27-28,31-33,35,40,52-57,73-74H,4,17-18,20-26,29-30,34H2,1-3H3,(H2,71,91)(H,75,93)(H,76,86)(H,77,88)(H,78,95)(H,79,94)(H,80,92)(H,81,97)(H,89,90)/t40-,52+,53+,54+,55+,56-,57+,68+/m1/s1
InChIKeyIZILIGQIZOMPDT-MMVGTFRHSA-N
MW1346.42 g/mol
LogP2.05
Rot. Bonds13
About 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid
2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (PubChem CID 158850105) has the molecular formula C68H73F2N15O13 and a molecular weight of 1346.42 g/mol. Its IUPAC name is 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid |
|---|---|
| PubChem CID | 158850105 |
| Molecular Formula | C68H73F2N15O13 |
| Molecular Weight | 1346.42 g/mol |
| Exact Mass | 1345.55 |
| IUPAC Name | 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid |
| SMILES | COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=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)CNC(=O)[C@H](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1 |
| InChI | InChI=1S/C68H73F2N15O13/c1-36(86)76-56-29-45-35-85(83-82-45)46-11-5-37(6-12-46)22-53(61(71)91)81-67(97)68(2)18-4-20-84(68)66(96)57(23-38-7-13-47(98-3)14-8-38)80-62(92)40(21-39-17-19-72-31-39)26-58(87)52(30-60(89)90)78-65(95)55(25-42-33-74-51-16-10-44(70)28-49(42)51)79-64(94)54(77-59(88)34-75-63(56)93)24-41-32-73-50-15-9-43(69)27-48(41)50/h5-16,19,27-28,31-33,35,40,52-57,73-74H,4,17-18,20-26,29-30,34H2,1-3H3,(H2,71,91)(H,75,93)(H,76,86)(H,77,88)(H,78,95)(H,79,94)(H,80,92)(H,81,97)(H,89,90)/t40-,52+,53+,54+,55+,56-,57+,68+/m1/s1 |
| InChIKey | IZILIGQIZOMPDT-MMVGTFRHSA-N |
| XLogP | 2.05 |
| TPSA | 405.35 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1346.42 |
| LogP ≤ 5 | 2.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'crown_ether', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?
The IUPAC name of 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid (CID 158850105) is 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid.
What is the SMILES notation for 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?
The canonical SMILES for 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=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)CNC(=O)[C@H](NC(C)=O)Cc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.
What is the InChIKey of 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?
The InChIKey is IZILIGQIZOMPDT-MMVGTFRHSA-N. The full InChI is InChI=1S/C68H73F2N15O13/c1-36(86)76-56-29-45-35-85(83-82-45)46-11-5-37(6-12-46)22-53(61(71)91)81-67(97)68(2)18-4-20-84(68)66(96)57(23-38-7-13-47(98-3)14-8-38)80-62(92)40(21-39-17-19-72-31-39)26-58(87)52(30-60(89)90)78-65(95)55(25-42-33-74-51-16-10-44(70)28-49(42)51)79-64(94)54(77-59(88)34-75-63(56)93)24-41-32-73-50-15-9-43(69)27-48(41)50/h5-16,19,27-28,31-33,35,40,52-57,73-74H,4,17-18,20-26,29-30,34H2,1-3H3,(H2,71,91)(H,75,93)(H,76,86)(H,77,88)(H,78,95)(H,79,94)(H,80,92)(H,81,97)(H,89,90)/t40-,52+,53+,54+,55+,56-,57+,68+/m1/s1.
What are the key properties of 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid?
2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid has a molecular weight of 1346.42 g/mol, XLogP of 2.05, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,13S,16S,19S,22R,25S,31S,34S)-7-acetamido-34-carbamoyl-13,16-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-[(4-methoxyphenyl)methyl]-31-methyl-8,11,14,17,20,23,26,32-octaoxo-22-(3H-pyrrol-4-ylmethyl)-2,3,4,9,12,15,18,24,27,33-decazatetracyclo[34.2.2.12,5.027,31]hentetraconta-1(39),3,5(41),36(40),37-pentaen-19-yl]acetic acid is sourced from PubChem (CID 158850105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158850105 — identifiers, structure, computed properties (public domain)
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