Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
C46H55N7O9 — CID 159952557
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C5)[nH]1)C(C)OC
InChIInChI=1S/C46H55N7O9/c1-23-9-15-37(52(23)43(54)40(25(3)58-5)50-45(56)60-7)35-19-32-31-20-39-33(18-27(31)12-14-34(32)48-35)30-13-11-28(17-29(30)22-62-39)36-21-47-42(49-36)38-16-10-24(2)53(38)44(55)41(26(4)59-6)51-46(57)61-8/h11-14,17-18,20-21,23-26,37-38,40-41H,9-10,15-16,19,22H2,1-8H3,(H,47,49)(H,50,56)(H,51,57)/t23-,24-,25+,26?,37-,38-,40-,41-/m0/s1
InChIKeyIUPGERVPIGIMHH-QCKPNBAWSA-N
MW849.99 g/mol
LogP6.37
Rot. Bonds11
About Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 159952557) has the molecular formula C46H55N7O9 and a molecular weight of 849.99 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate |
|---|---|
| PubChem CID | 159952557 |
| Molecular Formula | C46H55N7O9 |
| Molecular Weight | 849.99 g/mol |
| Exact Mass | 849.41 |
| IUPAC Name | methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate |
| SMILES | COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C5)[nH]1)C(C)OC |
| InChI | InChI=1S/C46H55N7O9/c1-23-9-15-37(52(23)43(54)40(25(3)58-5)50-45(56)60-7)35-19-32-31-20-39-33(18-27(31)12-14-34(32)48-35)30-13-11-28(17-29(30)22-62-39)36-21-47-42(49-36)38-16-10-24(2)53(38)44(55)41(26(4)59-6)51-46(57)61-8/h11-14,17-18,20-21,23-26,37-38,40-41H,9-10,15-16,19,22H2,1-8H3,(H,47,49)(H,50,56)(H,51,57)/t23-,24-,25+,26?,37-,38-,40-,41-/m0/s1 |
| InChIKey | IUPGERVPIGIMHH-QCKPNBAWSA-N |
| XLogP | 6.37 |
| TPSA | 186.01 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 849.99 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 159952557) is methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2CC[C@H](C)N2C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C5)[nH]1)C(C)OC.
What is the InChIKey of Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is IUPGERVPIGIMHH-QCKPNBAWSA-N. The full InChI is InChI=1S/C46H55N7O9/c1-23-9-15-37(52(23)43(54)40(25(3)58-5)50-45(56)60-7)35-19-32-31-20-39-33(18-27(31)12-14-34(32)48-35)30-13-11-28(17-29(30)22-62-39)36-21-47-42(49-36)38-16-10-24(2)53(38)44(55)41(26(4)59-6)51-46(57)61-8/h11-14,17-18,20-21,23-26,37-38,40-41H,9-10,15-16,19,22H2,1-8H3,(H,47,49)(H,50,56)(H,51,57)/t23-,24-,25+,26?,37-,38-,40-,41-/m0/s1.
What are the key properties of Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 849.99 g/mol, XLogP of 6.37, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[(2S,3R)-3-methoxy-1-[(2S,5S)-2-[17-[2-[(2S,5S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]-5-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159952557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159952557 — identifiers, structure, computed properties (public domain)
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