[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
C61H70ClN11O9 — CID 147776078
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1
InChIInChI=1S/C61H70ClN11O9/c62-44-20-15-40(16-21-44)32-52-60(79)73-36-46(82-61(80)65-26-25-63)34-54(73)59(78)67-49(24-19-39-9-3-1-4-10-39)55(74)69-51(33-43-35-66-48-14-8-7-13-47(43)48)57(76)71-53(37-72-29-27-64-28-30-72)58(77)68-50(56(75)70-52)31-41-17-22-45(23-18-41)81-38-42-11-5-2-6-12-42/h1-18,20-23,35,46,49-54,64,66H,19,24-34,36-38,63H2,(H,65,80)(H,67,78)(H,68,77)(H,69,74)(H,70,75)(H,71,76)/t46-,49+,50+,51-,52+,53+,54+/m1/s1
InChIKeyHGWAHUMDNNXYLL-KQCTXIIOSA-N
MW1136.75 g/mol
LogP3.06
Rot. Bonds17
About [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (PubChem CID 147776078) has the molecular formula C61H70ClN11O9 and a molecular weight of 1136.75 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.
Molecular Properties
| Compound Name | [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate |
|---|---|
| PubChem CID | 147776078 |
| Molecular Formula | C61H70ClN11O9 |
| Molecular Weight | 1136.75 g/mol |
| Exact Mass | 1135.50 |
| IUPAC Name | [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate |
| SMILES | NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1 |
| InChI | InChI=1S/C61H70ClN11O9/c62-44-20-15-40(16-21-44)32-52-60(79)73-36-46(82-61(80)65-26-25-63)34-54(73)59(78)67-49(24-19-39-9-3-1-4-10-39)55(74)69-51(33-43-35-66-48-14-8-7-13-47(43)48)57(76)71-53(37-72-29-27-64-28-30-72)58(77)68-50(56(75)70-52)31-41-17-22-45(23-18-41)81-38-42-11-5-2-6-12-42/h1-18,20-23,35,46,49-54,64,66H,19,24-34,36-38,63H2,(H,65,80)(H,67,78)(H,68,77)(H,69,74)(H,70,75)(H,71,76)/t46-,49+,50+,51-,52+,53+,54+/m1/s1 |
| InChIKey | HGWAHUMDNNXYLL-KQCTXIIOSA-N |
| XLogP | 3.06 |
| TPSA | 270.45 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 82 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1136.75 |
| LogP ≤ 5 | 3.06 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (CID 147776078) is [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N2C1.
What is the InChIKey of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The InChIKey is HGWAHUMDNNXYLL-KQCTXIIOSA-N. The full InChI is InChI=1S/C61H70ClN11O9/c62-44-20-15-40(16-21-44)32-52-60(79)73-36-46(82-61(80)65-26-25-63)34-54(73)59(78)67-49(24-19-39-9-3-1-4-10-39)55(74)69-51(33-43-35-66-48-14-8-7-13-47(43)48)57(76)71-53(37-72-29-27-64-28-30-72)58(77)68-50(56(75)70-52)31-41-17-22-45(23-18-41)81-38-42-11-5-2-6-12-42/h1-18,20-23,35,46,49-54,64,66H,19,24-34,36-38,63H2,(H,65,80)(H,67,78)(H,68,77)(H,69,74)(H,70,75)(H,71,76)/t46-,49+,50+,51-,52+,53+,54+/m1/s1.
What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1136.75 g/mol, XLogP of 3.06, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 147776078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 147776078 — identifiers, structure, computed properties (public domain)
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