4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium

C27H42N5O5+ — CID 23863733

IUPAC4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H41N5O5/c1-18(33)28-14-6-5-9-22-27(37)31-23(26(36)30-22)17-21(24(31)19-10-12-20(34)13-11-19)25(35)29-15-7-8-16-32(2,3)4/h10-13,21-24H,5-9,14-17H2,1-4H3,(H3-,28,29,30,33,34,35,36)/p+1/t21-,22-,23-,24-/m0/s1
InChIKeyPIFYBJQVXLOVIG-ZJZGAYNASA-O
MW516.66 g/mol
LogP1.06
Rot. Bonds12

About 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium

4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium (PubChem CID 23863733) has the molecular formula C27H42N5O5+ and a molecular weight of 516.66 g/mol. Its IUPAC name is 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium
PubChem CID23863733
Molecular FormulaC27H42N5O5+
Molecular Weight516.66 g/mol
Exact Mass516.32
IUPAC Name4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H41N5O5/c1-18(33)28-14-6-5-9-22-27(37)31-23(26(36)30-22)17-21(24(31)19-10-12-20(34)13-11-19)25(35)29-15-7-8-16-32(2,3)4/h10-13,21-24H,5-9,14-17H2,1-4H3,(H3-,28,29,30,33,34,35,36)/p+1/t21-,22-,23-,24-/m0/s1
InChIKeyPIFYBJQVXLOVIG-ZJZGAYNASA-O
XLogP1.06
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium?
The IUPAC name of 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium (CID 23863733) is 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium.
What is the SMILES notation for 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium?
The canonical SMILES for 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium is CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCCCC[N+](C)(C)C)[C@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium?
The InChIKey is PIFYBJQVXLOVIG-ZJZGAYNASA-O. The full InChI is InChI=1S/C27H41N5O5/c1-18(33)28-14-6-5-9-22-27(37)31-23(26(36)30-22)17-21(24(31)19-10-12-20(34)13-11-19)25(35)29-15-7-8-16-32(2,3)4/h10-13,21-24H,5-9,14-17H2,1-4H3,(H3-,28,29,30,33,34,35,36)/p+1/t21-,22-,23-,24-/m0/s1.
What are the key properties of 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium?
4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium has a molecular weight of 516.66 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium is sourced from PubChem (CID 23863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).