(4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
C52H78N8O7S2 — CID 155416058
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESC=C(N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCOCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=C)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)[C@H](C)NC
InChIInChI=1S/C52H78N8O7S2/c1-33(53-9)35(3)55-39-21-27-68-43-29-51(5,6)45(59(43)49(39)63)47(61)57-41(37-17-13-11-14-18-37)31-66-25-23-65-24-26-67-32-42(38-19-15-12-16-20-38)58-48(62)46-52(7,8)30-44-60(46)50(64)40(22-28-69-44)56-36(4)34(2)54-10/h11-20,33-34,39-46,53-56H,3-4,21-32H2,1-2,5-10H3,(H,57,61)(H,58,62)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
InChIKeyZVNFAQDUTAVNPM-URPJFFLJSA-N
MW991.38 g/mol
LogP5.09
Rot. Bonds24
About (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
(4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155416058) has the molecular formula C52H78N8O7S2 and a molecular weight of 991.38 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
Molecular Properties
| Compound Name | (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide |
|---|---|
| PubChem CID | 155416058 |
| Molecular Formula | C52H78N8O7S2 |
| Molecular Weight | 991.38 g/mol |
| Exact Mass | 990.54 |
| IUPAC Name | (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide |
| SMILES | C=C(N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCOCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=C)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)[C@H](C)NC |
| InChI | InChI=1S/C52H78N8O7S2/c1-33(53-9)35(3)55-39-21-27-68-43-29-51(5,6)45(59(43)49(39)63)47(61)57-41(37-17-13-11-14-18-37)31-66-25-23-65-24-26-67-32-42(38-19-15-12-16-20-38)58-48(62)46-52(7,8)30-44-60(46)50(64)40(22-28-69-44)56-36(4)34(2)54-10/h11-20,33-34,39-46,53-56H,3-4,21-32H2,1-2,5-10H3,(H,57,61)(H,58,62)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1 |
| InChIKey | ZVNFAQDUTAVNPM-URPJFFLJSA-N |
| XLogP | 5.09 |
| TPSA | 174.63 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 69 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 991.38 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155416058) is (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is C=C(N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCOCCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=C)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O)[C@H](C)NC.
What is the InChIKey of (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is ZVNFAQDUTAVNPM-URPJFFLJSA-N. The full InChI is InChI=1S/C52H78N8O7S2/c1-33(53-9)35(3)55-39-21-27-68-43-29-51(5,6)45(59(43)49(39)63)47(61)57-41(37-17-13-11-14-18-37)31-66-25-23-65-24-26-67-32-42(38-19-15-12-16-20-38)58-48(62)46-52(7,8)30-44-60(46)50(64)40(22-28-69-44)56-36(4)34(2)54-10/h11-20,33-34,39-46,53-56H,3-4,21-32H2,1-2,5-10H3,(H,57,61)(H,58,62)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1.
What are the key properties of (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 991.38 g/mol, XLogP of 5.09, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-N-[(1S)-2-[2-[2-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]ethoxy]ethoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155416058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155416058 — identifiers, structure, computed properties (public domain)
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