(4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
C50H70N10O8S2 — CID 155468553
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)N[C@@H](C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O
InChIInChI=1S/C50H70N10O8S2/c1-28(51-5)42(61)55-34-23-25-69-37-22-21-36(59(37)48(34)67)44(63)57-39(30-13-9-7-10-14-30)45(64)53-32-17-19-33(20-18-32)54-46(65)40(31-15-11-8-12-16-31)58-47(66)41-50(3,4)27-38-60(41)49(68)35(24-26-70-38)56-43(62)29(2)52-6/h7-16,28-29,32-41,51-52H,17-27H2,1-6H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)/t28-,29-,32?,33?,34-,35+,36-,37-,38-,39+,40-,41+/m0/s1
InChIKeyHPPALGDVNVCSPD-CYKUURPZSA-N
MW1003.31 g/mol
LogP1.97
Rot. Bonds16
About (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
(4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155468553) has the molecular formula C50H70N10O8S2 and a molecular weight of 1003.31 g/mol. Its IUPAC name is (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
Molecular Properties
| Compound Name | (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide |
|---|---|
| PubChem CID | 155468553 |
| Molecular Formula | C50H70N10O8S2 |
| Molecular Weight | 1003.31 g/mol |
| Exact Mass | 1002.48 |
| IUPAC Name | (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide |
| SMILES | CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)N[C@@H](C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O |
| InChI | InChI=1S/C50H70N10O8S2/c1-28(51-5)42(61)55-34-23-25-69-37-22-21-36(59(37)48(34)67)44(63)57-39(30-13-9-7-10-14-30)45(64)53-32-17-19-33(20-18-32)54-46(65)40(31-15-11-8-12-16-31)58-47(66)41-50(3,4)27-38-60(41)49(68)35(24-26-70-38)56-43(62)29(2)52-6/h7-16,28-29,32-41,51-52H,17-27H2,1-6H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)/t28-,29-,32?,33?,34-,35+,36-,37-,38-,39+,40-,41+/m0/s1 |
| InChIKey | HPPALGDVNVCSPD-CYKUURPZSA-N |
| XLogP | 1.97 |
| TPSA | 239.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1003.31 |
| LogP ≤ 5 | 1.97 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The IUPAC name of (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155468553) is (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.
What is the SMILES notation for (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The canonical SMILES for (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC[C@@H](C(=O)N[C@@H](C(=O)NC3CCC(NC(=O)[C@@H](NC(=O)[C@H]4N5C(=O)[C@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O.
What is the InChIKey of (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
The InChIKey is HPPALGDVNVCSPD-CYKUURPZSA-N. The full InChI is InChI=1S/C50H70N10O8S2/c1-28(51-5)42(61)55-34-23-25-69-37-22-21-36(59(37)48(34)67)44(63)57-39(30-13-9-7-10-14-30)45(64)53-32-17-19-33(20-18-32)54-46(65)40(31-15-11-8-12-16-31)58-47(66)41-50(3,4)27-38-60(41)49(68)35(24-26-70-38)56-43(62)29(2)52-6/h7-16,28-29,32-41,51-52H,17-27H2,1-6H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)/t28-,29-,32?,33?,34-,35+,36-,37-,38-,39+,40-,41+/m0/s1.
What are the key properties of (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?
(4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1003.31 g/mol, XLogP of 1.97, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,9aS)-N-[(1S)-2-[[4-[[(2R)-2-[[(4S,7S,9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylacetyl]amino]cyclohexyl]amino]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155468553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155468553 — identifiers, structure, computed properties (public domain)
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