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

IUPAC2-[(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
SMILESCC[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
InChIInChI=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
InChIKeyNMADRFBZLANFOS-GPXHLONLSA-O
MW516.71 g/mol
LogP1.44
Rot. Bonds11

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 Name2-[(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 CID59542243
Molecular FormulaC28H46N5O4+
Molecular Weight516.71 g/mol
Exact Mass516.35
IUPAC Name2-[(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
SMILESCC[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
InChIInChI=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
InChIKeyNMADRFBZLANFOS-GPXHLONLSA-O
XLogP1.44
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).