N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide
C49H69N9O6S — CID 156736365
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N3CC4(CCN(C)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C
InChIInChI=1S/C49H69N9O6S/c1-11-57-38-17-16-32-22-34(38)35(43(57)33-14-12-19-50-41(33)31(4)63-10)24-48(5,6)29-64-46(61)36-15-13-20-58(52-36)45(60)37(23-40-54(8)39(32)25-65-40)51-44(59)42(30(2)3)55(9)47(62)56-27-49(28-56)18-21-53(7)26-49/h12,14,16-17,19,22,25,30-31,36-37,40,42,52H,11,13,15,18,20-21,23-24,26-29H2,1-10H3,(H,51,59)/t31-,36-,37-,40?,42-/m0/s1
InChIKeyMPVRSNDHLLCHHY-MAQOSQLMSA-N
MW912.21 g/mol
LogP5.94
Rot. Bonds8
About N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide
N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide (PubChem CID 156736365) has the molecular formula C49H69N9O6S and a molecular weight of 912.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide |
|---|---|
| PubChem CID | 156736365 |
| Molecular Formula | C49H69N9O6S |
| Molecular Weight | 912.21 g/mol |
| Exact Mass | 911.51 |
| IUPAC Name | N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide |
| SMILES | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N3CC4(CCN(C)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C |
| InChI | InChI=1S/C49H69N9O6S/c1-11-57-38-17-16-32-22-34(38)35(43(57)33-14-12-19-50-41(33)31(4)63-10)24-48(5,6)29-64-46(61)36-15-13-20-58(52-36)45(60)37(23-40-54(8)39(32)25-65-40)51-44(59)42(30(2)3)55(9)47(62)56-27-49(28-56)18-21-53(7)26-49/h12,14,16-17,19,22,25,30-31,36-37,40,42,52H,11,13,15,18,20-21,23-24,26-29H2,1-10H3,(H,51,59)/t31-,36-,37-,40?,42-/m0/s1 |
| InChIKey | MPVRSNDHLLCHHY-MAQOSQLMSA-N |
| XLogP | 5.94 |
| TPSA | 144.82 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 912.21 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide (CID 156736365) is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N3CC4(CCN(C)C4)C3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)N1C.
What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide?
The InChIKey is MPVRSNDHLLCHHY-MAQOSQLMSA-N. The full InChI is InChI=1S/C49H69N9O6S/c1-11-57-38-17-16-32-22-34(38)35(43(57)33-14-12-19-50-41(33)31(4)63-10)24-48(5,6)29-64-46(61)36-15-13-20-58(52-36)45(60)37(23-40-54(8)39(32)25-65-40)51-44(59)42(30(2)3)55(9)47(62)56-27-49(28-56)18-21-53(7)26-49/h12,14,16-17,19,22,25,30-31,36-37,40,42,52H,11,13,15,18,20-21,23-24,26-29H2,1-10H3,(H,51,59)/t31-,36-,37-,40?,42-/m0/s1.
What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide?
N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide has a molecular weight of 912.21 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,28-trimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,7-dimethyl-2,7-diazaspiro[3.4]octane-2-carboxamide is sourced from PubChem (CID 156736365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156736365 — identifiers, structure, computed properties (public domain)
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