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

C56H74N8O8S2 — CID 146596808

About (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 146596808) has the molecular formula C56H74N8O8S2 and a molecular weight of 1051.39 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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: 146596808
• Molecular Formula: C56H74N8O8S2
• Molecular Weight: 1051.39 g/mol
• Exact Mass: 1050.51
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O
• InChI: InChI=1S/C56H74N8O8S2/c1-31(57-7)49(65)59-39-21-23-73-43-27-55(3,4)47(63(43)53(39)69)51(67)61-45-37-15-11-9-13-35(37)25-41(45)71-29-33-17-19-34(20-18-33)30-72-42-26-36-14-10-12-16-38(36)46(42)62-52(68)48-56(5,6)28-44-64(48)54(70)40(22-24-74-44)60-50(66)32(2)58-8/h9-20,31-32,39-48,57-58H,21-30H2,1-8H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t31?,32?,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+/m0/s1
• InChIKey: XOMLETYUTHACON-JNFJFARUSA-N
• XLogP: 4.65
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.39
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 146596808) is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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)N[C@H]3c4ccccc4C[C@H]3OCc3ccc(CO[C@@H]4Cc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@@H](NC(=O)C(C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 XOMLETYUTHACON-JNFJFARUSA-N. The full InChI is InChI=1S/C56H74N8O8S2/c1-31(57-7)49(65)59-39-21-23-73-43-27-55(3,4)47(63(43)53(39)69)51(67)61-45-37-15-11-9-13-35(37)25-41(45)71-29-33-17-19-34(20-18-33)30-72-42-26-36-14-10-12-16-38(36)46(42)62-52(68)48-56(5,6)28-44-64(48)54(70)40(22-24-74-44)60-50(66)32(2)58-8/h9-20,31-32,39-48,57-58H,21-30H2,1-8H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t31?,32?,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 1051.39 g/mol, XLogP of 4.65, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxymethyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]-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 146596808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).