(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

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).