3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide

C31H33FN8O3 — CID 10210446

IUPAC3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCc4ccc(F)cc4)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C31H33FN8O3/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-3-7-21(8-4-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-5-9-24(32)10-6-20/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42)
InChIKeyNCINNVOHRDCXNT-UHFFFAOYSA-N
MW584.66 g/mol
LogP2.98
Rot. Bonds11

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 10210446) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID10210446
Molecular FormulaC31H33FN8O3
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCc4ccc(F)cc4)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C31H33FN8O3/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-3-7-21(8-4-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-5-9-24(32)10-6-20/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42)
InChIKeyNCINNVOHRDCXNT-UHFFFAOYSA-N
XLogP2.98
TPSA181.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 10210446) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)NCc4ccc(F)cc4)c3)cnc(NC(C)C)c2=O)cc1.
What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is NCINNVOHRDCXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-3-7-21(8-4-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-5-9-24(32)10-6-20/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42).
What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide?
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 584.66 g/mol, XLogP of 2.98, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 10210446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).