(4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-8,8-dimethyl-4-[2-(methylamino)propanethioylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C58H76N10O6S4 — CID 146596853

About (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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 146596853) has the molecular formula C58H76N10O6S4 and a molecular weight of 1137.58 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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: 146596853
• Molecular Formula: C58H76N10O6S4
• Molecular Weight: 1137.58 g/mol
• Exact Mass: 1136.48
• IUPAC Name: (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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)N[C@H]3c4ccccc4C[C@H]3C(=O)NCc3ccc(CNC(=O)[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O
• InChI: InChI=1S/C58H76N10O6S4/c1-31(59-7)53(75)63-41-21-23-77-43-27-57(3,4)47(67(43)55(41)73)51(71)65-45-37-15-11-9-13-35(37)25-39(45)49(69)61-29-33-17-19-34(20-18-33)30-62-50(70)40-26-36-14-10-12-16-38(36)46(40)66-52(72)48-58(5,6)28-44-68(48)56(74)42(22-24-78-44)64-54(76)32(2)60-8/h9-20,31-32,39-48,59-60H,21-30H2,1-8H3,(H,61,69)(H,62,70)(H,63,75)(H,64,76)(H,65,71)(H,66,72)/t31?,32?,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1
• InChIKey: WRQTUZFUGBDQHQ-FVNPHUNSSA-N
• XLogP: 4.95
• TPSA: 205.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	8
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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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 146596853) is (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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)N[C@H]3c4ccccc4C[C@H]3C(=O)NCc3ccc(CNC(=O)[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=S)C(C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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 WRQTUZFUGBDQHQ-FVNPHUNSSA-N. The full InChI is InChI=1S/C58H76N10O6S4/c1-31(59-7)53(75)63-41-21-23-77-43-27-57(3,4)47(67(43)55(41)73)51(71)65-45-37-15-11-9-13-35(37)25-39(45)49(69)61-29-33-17-19-34(20-18-33)30-62-50(70)40-26-36-14-10-12-16-38(36)46(40)66-52(72)48-58(5,6)28-44-68(48)56(74)42(22-24-78-44)64-54(76)32(2)60-8/h9-20,31-32,39-48,59-60H,21-30H2,1-8H3,(H,61,69)(H,62,70)(H,63,75)(H,64,76)(H,65,71)(H,66,72)/t31?,32?,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-/m1/s1.

What are the key properties of (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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 1137.58 g/mol, XLogP of 4.95, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(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]-2,3-dihydro-1H-indene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]-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 146596853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).