(4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C50H70N10O6S4 — CID 146597243

About (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 146597243) has the molecular formula C50H70N10O6S4 and a molecular weight of 1035.44 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 146597243
• Molecular Formula: C50H70N10O6S4
• Molecular Weight: 1035.44 g/mol
• Exact Mass: 1034.44
• IUPAC Name: (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(C(=O)N3CCN(C(=O)C(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O
• InChI: InChI=1S/C50H70N10O6S4/c1-29(51-7)43(67)53-33-19-25-69-35-27-49(3,4)39(59(35)45(33)63)41(61)55-37(31-15-11-9-12-16-31)47(65)57-21-23-58(24-22-57)48(66)38(32-17-13-10-14-18-32)56-42(62)40-50(5,6)28-36-60(40)46(64)34(20-26-70-36)54-44(68)30(2)52-8/h9-18,29-30,33-40,51-52H,19-28H2,1-8H3,(H,53,67)(H,54,68)(H,55,61)(H,56,62)/t29?,30?,33-,34-,35-,36-,37?,38?,39+,40+/m0/s1
• InChIKey: OWHKAQODPMLBBT-TUXUGIDXSA-N
• XLogP: 3.34
• TPSA: 187.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.44
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 146597243) is (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-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-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CNC(C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)NC(C(=O)N3CCN(C(=O)C(NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]5CC4(C)C)c4ccccc4)CC3)c3ccccc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is OWHKAQODPMLBBT-TUXUGIDXSA-N. The full InChI is InChI=1S/C50H70N10O6S4/c1-29(51-7)43(67)53-33-19-25-69-35-27-49(3,4)39(59(35)45(33)63)41(61)55-37(31-15-11-9-12-16-31)47(65)57-21-23-58(24-22-57)48(66)38(32-17-13-10-14-18-32)56-42(62)40-50(5,6)28-36-60(40)46(64)34(20-26-70-36)54-44(68)30(2)52-8/h9-18,29-30,33-40,51-52H,19-28H2,1-8H3,(H,53,67)(H,54,68)(H,55,61)(H,56,62)/t29?,30?,33-,34-,35-,36-,37?,38?,39+,40+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[2-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1035.44 g/mol, XLogP of 3.34, 14 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-[4-[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-phenylacetyl]piperazin-1-yl]-2-oxo-1-phenylethyl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 146597243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).