(4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C52H76N6O6S4 — CID 157334165

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

(4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 157334165) has the molecular formula C52H76N6O6S4 and a molecular weight of 1009.48 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]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-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 157334165
• Molecular Formula: C52H76N6O6S4
• Molecular Weight: 1009.48 g/mol
• Exact Mass: 1008.47
• IUPAC Name: (4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCCCOC[C@@H](CC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C52H76N6O6S4/c1-9-33(2)47(65)55-38-22-26-68-43-30-52(6,7)45(58(43)50(38)62)46(60)54-40(36-20-14-11-15-21-36)32-64-25-17-16-24-63-31-37(35-18-12-10-13-19-35)28-41(59)44-51(4,5)29-42-57(44)49(61)39(23-27-67-42)56-48(66)34(3)53-8/h10-15,18-21,33-34,37-40,42-45,53H,9,16-17,22-32H2,1-8H3,(H,54,60)(H,55,65)(H,56,66)/t33-,34+,37-,38+,39+,40-,42+,43+,44-,45-/m1/s1
• InChIKey: ICHAWZRRURCWSU-VWAKBCRVSA-N
• XLogP: 7.81
• TPSA: 141.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.48
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]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-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 157334165) is (4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]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-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]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-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CC[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@H](COCCCCOC[C@@H](CC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)[C@H](C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.

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

The InChIKey is ICHAWZRRURCWSU-VWAKBCRVSA-N. The full InChI is InChI=1S/C52H76N6O6S4/c1-9-33(2)47(65)55-38-22-26-68-43-30-52(6,7)45(58(43)50(38)62)46(60)54-40(36-20-14-11-15-21-36)32-64-25-17-16-24-63-31-37(35-18-12-10-13-19-35)28-41(59)44-51(4,5)29-42-57(44)49(61)39(23-27-67-42)56-48(66)34(3)53-8/h10-15,18-21,33-34,37-40,42-45,53H,9,16-17,22-32H2,1-8H3,(H,54,60)(H,55,65)(H,56,66)/t33-,34+,37-,38+,39+,40-,42+,43+,44-,45-/m1/s1.

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

(4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1009.48 g/mol, XLogP of 7.81, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S)-2-[4-[(2S)-4-[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-7-yl]-4-oxo-2-phenylbutoxy]butoxy]-1-phenylethyl]-8,8-dimethyl-4-[[(2R)-2-methylbutanethioyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 157334165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).