(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C27H31FN4O5 — CID 23975055

IUPAC(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H31FN4O5/c1-16(33)29-13-3-2-4-22-27(37)32-23(26(36)31-22)14-21(24(32)18-7-11-20(34)12-8-18)25(35)30-15-17-5-9-19(28)10-6-17/h5-12,21-24,34H,2-4,13-15H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
InChIKeyYOUIBHGWJRPNHW-ZJZGAYNASA-N
MW510.57 g/mol
LogP1.91
Rot. Bonds9

About (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23975055) has the molecular formula C27H31FN4O5 and a molecular weight of 510.57 g/mol. Its IUPAC name is (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23975055
Molecular FormulaC27H31FN4O5
Molecular Weight510.57 g/mol
Exact Mass510.23
IUPAC Name(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C27H31FN4O5/c1-16(33)29-13-3-2-4-22-27(37)32-23(26(36)31-22)14-21(24(32)18-7-11-20(34)12-8-18)25(35)30-15-17-5-9-19(28)10-6-17/h5-12,21-24,34H,2-4,13-15H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1
InChIKeyYOUIBHGWJRPNHW-ZJZGAYNASA-N
XLogP1.91
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23975055) is (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(=O)NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](C(=O)NCc3ccc(F)cc3)[C@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is YOUIBHGWJRPNHW-ZJZGAYNASA-N. The full InChI is InChI=1S/C27H31FN4O5/c1-16(33)29-13-3-2-4-22-27(37)32-23(26(36)31-22)14-21(24(32)18-7-11-20(34)12-8-18)25(35)30-15-17-5-9-19(28)10-6-17/h5-12,21-24,34H,2-4,13-15H2,1H3,(H,29,33)(H,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 510.57 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8aS)-3-(4-acetamidobutyl)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23975055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).