(4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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

C51H73N11O6S4 — CID 155924503

About (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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

(4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 155924503) has the molecular formula C51H73N11O6S4 and a molecular weight of 1064.48 g/mol. Its IUPAC name is (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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: (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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: 155924503
• Molecular Formula: C51H73N11O6S4
• Molecular Weight: 1064.48 g/mol
• Exact Mass: 1063.46
• IUPAC Name: (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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](COCCn3cc(COC[C@H](NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@@H](C)NC)CCSC5CC4(C)C)c4ccccc4)nn3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C51H73N11O6S4/c1-31(52-7)46(69)56-36-19-23-71-40-25-50(3,4)42(61(40)48(36)65)44(63)54-38(33-15-11-9-12-16-33)29-67-22-21-60-27-35(58-59-60)28-68-30-39(34-17-13-10-14-18-34)55-45(64)43-51(5,6)26-41-62(43)49(66)37(20-24-72-41)57-47(70)32(2)53-8/h9-18,27,31-32,36-43,52-53H,19-26,28-30H2,1-8H3,(H,54,63)(H,55,64)(H,56,69)(H,57,70)/t31-,32+,36+,37-,38-,39-,40?,41?,42-,43+/m0/s1
• InChIKey: RZCUZPMUQONVPL-VFGMTVNQSA-N
• XLogP: 4.49
• TPSA: 196.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.48
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 155924503) is (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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](COCCn3cc(COC[C@H](NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)[C@@H](C)NC)CCSC5CC4(C)C)c4ccccc4)nn3)c3ccccc3)N2C1=O.

What is the InChIKey of (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 RZCUZPMUQONVPL-VFGMTVNQSA-N. The full InChI is InChI=1S/C51H73N11O6S4/c1-31(52-7)46(69)56-36-19-23-71-40-25-50(3,4)42(61(40)48(36)65)44(63)54-38(33-15-11-9-12-16-33)29-67-22-21-60-27-35(58-59-60)28-68-30-39(34-17-13-10-14-18-34)55-45(64)43-51(5,6)26-41-62(43)49(66)37(20-24-72-41)57-47(70)32(2)53-8/h9-18,27,31-32,36-43,52-53H,19-26,28-30H2,1-8H3,(H,54,63)(H,55,64)(H,56,69)(H,57,70)/t31-,32+,36+,37-,38-,39-,40?,41?,42-,43+/m0/s1.

What are the key properties of (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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?

(4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 1064.48 g/mol, XLogP of 4.49, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-N-[(1R)-2-[2-[4-[[(2R)-2-[[(4S,7S)-8,8-dimethyl-4-[[(2R)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]methyl]triazol-1-yl]ethoxy]-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 155924503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).