2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium

C170H242N25O18+5 — CID 159725849

About 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium

2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium (PubChem CID 159725849) has the molecular formula C170H242N25O18+5 and a molecular weight of 2923.96 g/mol. Its IUPAC name is 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium
• PubChem CID: 159725849
• Molecular Formula: C170H242N25O18+5
• Molecular Weight: 2923.96 g/mol
• Exact Mass: 2921.88
• IUPAC Name: 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium
• SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N+](C)(C)C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1S/C38H49N5O3.C37H47N5O3.C34H49N5O4.C33H47N5O4.C28H45N5O4/c1-39-32(26-27-14-8-5-9-15-27)36(44)41-35-30(24-25-43(2,3)4)20-21-31-22-23-33(42(31)38(35)46)37(45)40-34(28-16-10-6-11-17-28)29-18-12-7-13-19-29;1-38-31(24-26-14-8-5-9-15-26)35(43)40-34-29(25-42(2,3)4)20-21-30-22-23-32(41(30)37(34)45)36(44)39-33(27-16-10-6-11-17-27)28-18-12-7-13-19-28;1-35-29(23-25-9-7-6-8-10-25)32(40)37-31-26(20-22-39(2,3)4)13-14-27-15-18-30(38(27)34(31)42)33(41)36-21-19-24-11-16-28(43-5)17-12-24;1-34-28(21-24-9-7-6-8-10-24)31(39)36-30-25(22-38(2,3)4)13-14-26-15-18-29(37(26)33(30)41)32(40)35-20-19-23-11-16-27(42-5)17-12-23;1-6-23(29)26(34)31-25-20(16-18-33(2,3)4)9-10-21-11-14-24(32(21)28(25)36)27(35)30-17-15-19-7-12-22(37-5)13-8-19/h5-19,30-35,39H,20-26H2,1-4H3,(H-,40,41,44,45);5-19,29-34,38H,20-25H2,1-4H3,(H-,39,40,43,44);6-12,16-17,26-27,29-31,35H,13-15,18-23H2,1-5H3,(H-,36,37,40,41);6-12,16-17,25-26,28-30,34H,13-15,18-22H2,1-5H3,(H-,35,36,39,40);7-8,12-13,20-21,23-25H,6,9-11,14-18,29H2,1-5H3,(H-,30,31,34,35)/p+5/t30-,31+,32-,33+,35+;29-,30+,31-,32+,34+;26-,27+,29-,30+,31+;25-,26+,28-,29+,30+;20-,21+,23+,24+,25+/m11111/s1
• InChIKey: NAPTUTWTBIYVFU-WQKCYXOLSA-S
• XLogP: 13.88
• TPSA: 494.38 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 59
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2923.96
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium?

The IUPAC name of 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium (CID 159725849) is 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium.

What is the SMILES notation for 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium?

The canonical SMILES for 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CC[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N+](C)(C)C)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1C[N+](C)(C)C)CC[C@H]2C(=O)NCCc1ccc(OC)cc1.

What is the InChIKey of 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium?

The InChIKey is NAPTUTWTBIYVFU-WQKCYXOLSA-S. The full InChI is InChI=1S/C38H49N5O3.C37H47N5O3.C34H49N5O4.C33H47N5O4.C28H45N5O4/c1-39-32(26-27-14-8-5-9-15-27)36(44)41-35-30(24-25-43(2,3)4)20-21-31-22-23-33(42(31)38(35)46)37(45)40-34(28-16-10-6-11-17-28)29-18-12-7-13-19-29;1-38-31(24-26-14-8-5-9-15-26)35(43)40-34-29(25-42(2,3)4)20-21-30-22-23-32(41(30)37(34)45)36(44)39-33(27-16-10-6-11-17-27)28-18-12-7-13-19-28;1-35-29(23-25-9-7-6-8-10-25)32(40)37-31-26(20-22-39(2,3)4)13-14-27-15-18-30(38(27)34(31)42)33(41)36-21-19-24-11-16-28(43-5)17-12-24;1-34-28(21-24-9-7-6-8-10-24)31(39)36-30-25(22-38(2,3)4)13-14-26-15-18-29(37(26)33(30)41)32(40)35-20-19-23-11-16-27(42-5)17-12-23;1-6-23(29)26(34)31-25-20(16-18-33(2,3)4)9-10-21-11-14-24(32(21)28(25)36)27(35)30-17-15-19-7-12-22(37-5)13-8-19/h5-19,30-35,39H,20-26H2,1-4H3,(H-,40,41,44,45);5-19,29-34,38H,20-25H2,1-4H3,(H-,39,40,43,44);6-12,16-17,26-27,29-31,35H,13-15,18-23H2,1-5H3,(H-,36,37,40,41);6-12,16-17,25-26,28-30,34H,13-15,18-22H2,1-5H3,(H-,35,36,39,40);7-8,12-13,20-21,23-25H,6,9-11,14-18,29H2,1-5H3,(H-,30,31,34,35)/p+5/t30-,31+,32-,33+,35+;29-,30+,31-,32+,34+;26-,27+,29-,30+,31+;25-,26+,28-,29+,30+;20-,21+,23+,24+,25+/m11111/s1.

What are the key properties of 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium?

2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium has a molecular weight of 2923.96 g/mol, XLogP of 13.88, 59 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium;2-[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]ethyl-trimethylazanium;[(3S,6S,7R,9aS)-3-[2-(4-methoxyphenyl)ethylcarbamoyl]-6-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl-trimethylazanium is sourced from PubChem (CID 159725849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).