(4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C49H71N9O5S3 — CID 174164164

About (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 174164164) has the molecular formula C49H71N9O5S3 and a molecular weight of 962.37 g/mol. Its IUPAC name is (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 174164164
• Molecular Formula: C49H71N9O5S3
• Molecular Weight: 962.37 g/mol
• Exact Mass: 961.47
• IUPAC Name: (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CN[C@@H](C)C(=S)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3cn(CCCOC[C@@H](NCC[C@H]4N5C(=O)CCCS[C@H]5CC4(C)C)c4ccccc4)nn3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C49H71N9O5S3/c1-33(50-6)46(64)53-37-21-26-66-43-28-49(4,5)44(58(43)47(37)61)45(60)52-39(35-17-11-8-12-18-35)32-63-30-36-29-56(55-54-36)23-14-24-62-31-38(34-15-9-7-10-16-34)51-22-20-40-48(2,3)27-42-57(40)41(59)19-13-25-65-42/h7-12,15-18,29,33,37-40,42-44,50-51H,13-14,19-28,30-32H2,1-6H3,(H,52,60)(H,53,64)/t33-,37-,38+,39+,40+,42-,43?,44+/m0/s1
• InChIKey: BXUBGASTFFFVEF-SLAXGOJPSA-N
• XLogP: 6.24
• TPSA: 154.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.37
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 174164164) is (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]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)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=S)N[C@H]1CCSC2CC(C)(C)[C@@H](C(=O)N[C@H](COCc3cn(CCCOC[C@@H](NCC[C@H]4N5C(=O)CCCS[C@H]5CC4(C)C)c4ccccc4)nn3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is BXUBGASTFFFVEF-SLAXGOJPSA-N. The full InChI is InChI=1S/C49H71N9O5S3/c1-33(50-6)46(64)53-37-21-26-66-43-28-49(4,5)44(58(43)47(37)61)45(60)52-39(35-17-11-8-12-18-35)32-63-30-36-29-56(55-54-36)23-14-24-62-31-38(34-15-9-7-10-16-34)51-22-20-40-48(2,3)27-42-57(40)41(59)19-13-25-65-42/h7-12,15-18,29,33,37-40,42-44,50-51H,13-14,19-28,30-32H2,1-6H3,(H,52,60)(H,53,64)/t33-,37-,38+,39+,40+,42-,43?,44+/m0/s1.

What are the key properties of (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 962.37 g/mol, XLogP of 6.24, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-N-[(1S)-2-[[1-[3-[(2S)-2-[2-[(7R,9aS)-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]ethylamino]-2-phenylethoxy]propyl]triazol-4-yl]methoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 174164164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).