(4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C52H70N8O7S3 — CID 146597150

About (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 146597150) has the molecular formula C52H70N8O7S3 and a molecular weight of 1015.38 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 146597150
• Molecular Formula: C52H70N8O7S3
• Molecular Weight: 1015.38 g/mol
• Exact Mass: 1014.45
• IUPAC Name: (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCC#CC#CCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C52H70N8O7S3/c1-33(53-7)45(61)55-37-23-27-69-41-29-51(3,4)43(59(41)49(37)64)46(62)56-39(35-19-13-11-14-20-35)31-66-25-17-9-10-18-26-67-32-40(36-21-15-12-16-22-36)57-47(63)44-52(5,6)30-42-60(44)50(65)38(24-28-70-42)58-48(68)34(2)54-8/h11-16,19-22,33-34,37-44,53-54H,23-32H2,1-8H3,(H,55,61)(H,56,62)(H,57,63)(H,58,68)/t33?,34?,37-,38-,39?,40+,41-,42-,43+,44+/m0/s1
• InChIKey: PWAURLRGOPMHPI-XONBZKEMSA-N
• XLogP: 3.91
• TPSA: 182.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.38
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 146597150) is (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-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-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CNC(C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(COCC#CC#CCOC[C@@H](NC(=O)[C@H]3N4C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]4CC3(C)C)c3ccccc3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is PWAURLRGOPMHPI-XONBZKEMSA-N. The full InChI is InChI=1S/C52H70N8O7S3/c1-33(53-7)45(61)55-37-23-27-69-41-29-51(3,4)43(59(41)49(37)64)46(62)56-39(35-19-13-11-14-20-35)31-66-25-17-9-10-18-26-67-32-40(36-21-15-12-16-22-36)57-47(63)44-52(5,6)30-42-60(44)50(65)38(24-28-70-42)58-48(68)34(2)54-8/h11-16,19-22,33-34,37-44,53-54H,23-32H2,1-8H3,(H,55,61)(H,56,62)(H,57,63)(H,58,68)/t33?,34?,37-,38-,39?,40+,41-,42-,43+,44+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1015.38 g/mol, XLogP of 3.91, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[2-[6-[(2S)-2-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2-phenylethoxy]hexa-2,4-diynoxy]-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 146597150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).