N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide
C48H65N9O6S — CID 159978509
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide
SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCC13CN(C)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C48H65N9O6S/c1-10-55-38-17-16-31-22-33(38)34(42(55)32-14-11-19-49-40(32)30(4)62-9)24-47(5,6)28-63-45(60)35-15-12-21-57(52-35)44(59)36(23-39-50-37(31)25-64-39)51-43(58)41(29(2)3)54(8)46(61)56-20-13-18-48(56)26-53(7)27-48/h11,14,16-17,19,22,25,29-30,35-36,41,52H,10,12-13,15,18,20-21,23-24,26-28H2,1-9H3,(H,51,58)/t30-,35-,36-,41-/m0/s1
InChIKeyVEBYTLMPWNLHHG-GKAFBNRZSA-N
MW896.17 g/mol
LogP6.06
Rot. Bonds8
About N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide
N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 159978509) has the molecular formula C48H65N9O6S and a molecular weight of 896.17 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide |
|---|---|
| PubChem CID | 159978509 |
| Molecular Formula | C48H65N9O6S |
| Molecular Weight | 896.17 g/mol |
| Exact Mass | 895.48 |
| IUPAC Name | N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide |
| SMILES | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCC13CN(C)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
| InChI | InChI=1S/C48H65N9O6S/c1-10-55-38-17-16-31-22-33(38)34(42(55)32-14-11-19-49-40(32)30(4)62-9)24-47(5,6)28-63-45(60)35-15-12-21-57(52-35)44(59)36(23-39-50-37(31)25-64-39)51-43(58)41(29(2)3)54(8)46(61)56-20-13-18-48(56)26-53(7)27-48/h11,14,16-17,19,22,25,29-30,35-36,41,52H,10,12-13,15,18,20-21,23-24,26-28H2,1-9H3,(H,51,58)/t30-,35-,36-,41-/m0/s1 |
| InChIKey | VEBYTLMPWNLHHG-GKAFBNRZSA-N |
| XLogP | 6.06 |
| TPSA | 154.47 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 64 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 896.17 |
| LogP ≤ 5 | 6.06 |
| 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-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide (CID 159978509) is N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCC13CN(C)C3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
The InChIKey is VEBYTLMPWNLHHG-GKAFBNRZSA-N. The full InChI is InChI=1S/C48H65N9O6S/c1-10-55-38-17-16-31-22-33(38)34(42(55)32-14-11-19-49-40(32)30(4)62-9)24-47(5,6)28-63-45(60)35-15-12-21-57(52-35)44(59)36(23-39-50-37(31)25-64-39)51-43(58)41(29(2)3)54(8)46(61)56-20-13-18-48(56)26-53(7)27-48/h11,14,16-17,19,22,25,29-30,35-36,41,52H,10,12-13,15,18,20-21,23-24,26-28H2,1-9H3,(H,51,58)/t30-,35-,36-,41-/m0/s1.
What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide?
N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 896.17 g/mol, XLogP of 6.06, 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-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-2,5-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 159978509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159978509 — identifiers, structure, computed properties (public domain)
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