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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide
C46H63N9O8S2 — CID 160991522
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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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)N1CC(N(C)S(C)(=O)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C46H63N9O8S2/c1-11-54-37-17-16-29-20-32(37)33(41(54)31-14-12-18-47-39(31)28(4)62-9)22-46(5,6)26-63-44(58)34-15-13-19-55(50-34)43(57)35(21-38-48-36(29)25-64-38)49-42(56)40(27(2)3)51(7)45(59)53-23-30(24-53)52(8)65(10,60)61/h12,14,16-18,20,25,27-28,30,34-35,40,50H,11,13,15,19,21-24,26H2,1-10H3,(H,49,56)/t28-,34-,35-,40-/m0/s1
InChIKeyHJPKHYINRTUKDF-OMCDVKQGSA-N
MW934.20 g/mol
LogP4.85
Rot. Bonds10
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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide (PubChem CID 160991522) has the molecular formula C46H63N9O8S2 and a molecular weight of 934.20 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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide |
|---|---|
| PubChem CID | 160991522 |
| Molecular Formula | C46H63N9O8S2 |
| Molecular Weight | 934.20 g/mol |
| Exact Mass | 933.42 |
| 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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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)N1CC(N(C)S(C)(=O)=O)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
| InChI | InChI=1S/C46H63N9O8S2/c1-11-54-37-17-16-29-20-32(37)33(41(54)31-14-12-18-47-39(31)28(4)62-9)22-46(5,6)26-63-44(58)34-15-13-19-55(50-34)43(57)35(21-38-48-36(29)25-64-38)49-42(56)40(27(2)3)51(7)45(59)53-23-30(24-53)52(8)65(10,60)61/h12,14,16-18,20,25,27-28,30,34-35,40,50H,11,13,15,19,21-24,26H2,1-10H3,(H,49,56)/t28-,34-,35-,40-/m0/s1 |
| InChIKey | HJPKHYINRTUKDF-OMCDVKQGSA-N |
| XLogP | 4.85 |
| TPSA | 188.61 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 934.20 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide (CID 160991522) 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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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)N1CC(N(C)S(C)(=O)=O)C1)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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide?
The InChIKey is HJPKHYINRTUKDF-OMCDVKQGSA-N. The full InChI is InChI=1S/C46H63N9O8S2/c1-11-54-37-17-16-29-20-32(37)33(41(54)31-14-12-18-47-39(31)28(4)62-9)22-46(5,6)26-63-44(58)34-15-13-19-55(50-34)43(57)35(21-38-48-36(29)25-64-38)49-42(56)40(27(2)3)51(7)45(59)53-23-30(24-53)52(8)65(10,60)61/h12,14,16-18,20,25,27-28,30,34-35,40,50H,11,13,15,19,21-24,26H2,1-10H3,(H,49,56)/t28-,34-,35-,40-/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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide has a molecular weight of 934.20 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-methyl-3-[methyl(methylsulfonyl)amino]azetidine-1-carboxamide is sourced from PubChem (CID 160991522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160991522 — identifiers, structure, computed properties (public domain)
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