(4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

C42H60N8O8S2 — CID 146561228

About (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

(4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (PubChem CID 146561228) has the molecular formula C42H60N8O8S2 and a molecular weight of 869.12 g/mol. Its IUPAC name is (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
• PubChem CID: 146561228
• Molecular Formula: C42H60N8O8S2
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.40
• IUPAC Name: (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)C(C(=O)Nc3ccccc3SSc3ccccc3NC(=O)C3N4C(=O)[C@@H](NC(O)[C@H](C)NC)CCO[C@H]4CC3(C)C)N2C1=O
• InChI: InChI=1S/C42H60N8O8S2/c1-23(43-7)35(51)47-27-17-19-57-31-21-41(3,4)33(49(31)39(27)55)37(53)45-25-13-9-11-15-29(25)59-60-30-16-12-10-14-26(30)46-38(54)34-42(5,6)22-32-50(34)40(56)28(18-20-58-32)48-36(52)24(2)44-8/h9-16,23-24,27-28,31-35,43-44,47,51H,17-22H2,1-8H3,(H,45,53)(H,46,54)(H,48,52)/t23-,24-,27-,28-,31-,32-,33?,34?,35?/m0/s1
• InChIKey: IAYNMDGBFJNYLA-IHAKVCDVSA-N
• XLogP: 3.09
• TPSA: 202.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?

The IUPAC name of (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (CID 146561228) is (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

What is the SMILES notation for (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?

The canonical SMILES for (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)C(C(=O)Nc3ccccc3SSc3ccccc3NC(=O)C3N4C(=O)[C@@H](NC(O)[C@H](C)NC)CCO[C@H]4CC3(C)C)N2C1=O.

What is the InChIKey of (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?

The InChIKey is IAYNMDGBFJNYLA-IHAKVCDVSA-N. The full InChI is InChI=1S/C42H60N8O8S2/c1-23(43-7)35(51)47-27-17-19-57-31-21-41(3,4)33(49(31)39(27)55)37(53)45-25-13-9-11-15-29(25)59-60-30-16-12-10-14-26(30)46-38(54)34-42(5,6)22-32-50(34)40(56)28(18-20-58-32)48-36(52)24(2)44-8/h9-16,23-24,27-28,31-35,43-44,47,51H,17-22H2,1-8H3,(H,45,53)(H,46,54)(H,48,52)/t23-,24-,27-,28-,31-,32-,33?,34?,35?/m0/s1.

What are the key properties of (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?

(4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide has a molecular weight of 869.12 g/mol, XLogP of 3.09, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is sourced from PubChem (CID 146561228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).