[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate

C35H44N2O6 — CID 160671436

About [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate

[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate (PubChem CID 160671436) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate
• PubChem CID: 160671436
• Molecular Formula: C35H44N2O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.32
• IUPAC Name: [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate
• SMILES: CC[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C2c3cc(C)c(C)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C35H44N2O6/c1-8-26(19(2)3)33(40)36-23(7)30(38)16-24-9-11-25(12-10-24)18-43-35(42)31-27-14-21(5)22(6)15-28(27)34(41)37-17-20(4)13-29(37)32(31)39/h9-12,14-15,17,19,23,26,29,31-32,39H,8,13,16,18H2,1-7H3,(H,36,40)/t23-,26-,29-,31?,32-/m0/s1
• InChIKey: GAPWSIHFPDDFDG-SHJDHNFWSA-N
• XLogP: 4.92
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The IUPAC name of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate (CID 160671436) is [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate is CC[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)C2c3cc(C)c(C)cc3C(=O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C.

What is the InChIKey of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The InChIKey is GAPWSIHFPDDFDG-SHJDHNFWSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-8-26(19(2)3)33(40)36-23(7)30(38)16-24-9-11-25(12-10-24)18-43-35(42)31-27-14-21(5)22(6)15-28(27)34(41)37-17-20(4)13-29(37)32(31)39/h9-12,14-15,17,19,23,26,29,31-32,39H,8,13,16,18H2,1-7H3,(H,36,40)/t23-,26-,29-,31?,32-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate is sourced from PubChem (CID 160671436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).