2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C30H38FN5O5 — CID 70987994

IUPAC2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCCCCNC(=O)N1C2CN(CCCCc3ccccc3)C(=O)[C@H](CC(=O)O)N2C(=O)CN1Cc1cccc(F)c1
InChIInChI=1S/C30H38FN5O5/c1-2-3-15-32-30(41)36-26-20-33(16-8-7-12-22-10-5-4-6-11-22)29(40)25(18-28(38)39)35(26)27(37)21-34(36)19-23-13-9-14-24(31)17-23/h4-6,9-11,13-14,17,25-26H,2-3,7-8,12,15-16,18-21H2,1H3,(H,32,41)(H,38,39)/t25-,26?/m0/s1
InChIKeySGIITZYNDNPZGI-PMCHYTPCSA-N
MW567.66 g/mol
LogP3.23
Rot. Bonds12

About 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 70987994) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
PubChem CID70987994
Molecular FormulaC30H38FN5O5
Molecular Weight567.66 g/mol
Exact Mass567.29
IUPAC Name2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCCCCNC(=O)N1C2CN(CCCCc3ccccc3)C(=O)[C@H](CC(=O)O)N2C(=O)CN1Cc1cccc(F)c1
InChIInChI=1S/C30H38FN5O5/c1-2-3-15-32-30(41)36-26-20-33(16-8-7-12-22-10-5-4-6-11-22)29(40)25(18-28(38)39)35(26)27(37)21-34(36)19-23-13-9-14-24(31)17-23/h4-6,9-11,13-14,17,25-26H,2-3,7-8,12,15-16,18-21H2,1H3,(H,32,41)(H,38,39)/t25-,26?/m0/s1
InChIKeySGIITZYNDNPZGI-PMCHYTPCSA-N
XLogP3.23
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The IUPAC name of 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 70987994) is 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is CCCCNC(=O)N1C2CN(CCCCc3ccccc3)C(=O)[C@H](CC(=O)O)N2C(=O)CN1Cc1cccc(F)c1.
What is the InChIKey of 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The InChIKey is SGIITZYNDNPZGI-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-2-3-15-32-30(41)36-26-20-33(16-8-7-12-22-10-5-4-6-11-22)29(40)25(18-28(38)39)35(26)27(37)21-34(36)19-23-13-9-14-24(31)17-23/h4-6,9-11,13-14,17,25-26H,2-3,7-8,12,15-16,18-21H2,1H3,(H,32,41)(H,38,39)/t25-,26?/m0/s1.
What are the key properties of 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 567.66 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 70987994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).