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

C28H46N5O4+ — CID 59542243

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)-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 (PubChem CID 59542243) has the molecular formula C28H46N5O4+ and a molecular weight of 516.71 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.

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
• PubChem CID: 59542243
• Molecular Formula: C28H46N5O4+
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.35
• 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
• 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
• InChI: InChI=1S/C28H45N5O4/c1-6-23(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/h7-8,12-13,20-21,23-25H,6,9-11,14-18,29H2,1-5H3,(H-,30,31,34,35)/p+1/t20-,21+,23+,24+,25+/m1/s1
• InChIKey: NMADRFBZLANFOS-GPXHLONLSA-O
• XLogP: 1.44
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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?

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 (CID 59542243) 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.

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?

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 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.

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?

The InChIKey is NMADRFBZLANFOS-GPXHLONLSA-O. The full InChI is InChI=1S/C28H45N5O4/c1-6-23(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/h7-8,12-13,20-21,23-25H,6,9-11,14-18,29H2,1-5H3,(H-,30,31,34,35)/p+1/t20-,21+,23+,24+,25+/m1/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)-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 has a molecular weight of 516.71 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 59542243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).