2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide

C19H27FN6O4 — CID 123267961

IUPAC2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(NC(=O)CNC(C)=O)C(C)C)cc1F
InChIInChI=1S/C19H27FN6O4/c1-10(2)17(26-16(29)9-23-11(3)27)19(30)25-8-15(28)24-7-12-4-5-13(18(21)22)14(20)6-12/h4-6,10,17H,7-9H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)(H,25,30)(H,26,29)
InChIKeyHNTWEIDHJNPBAE-UHFFFAOYSA-N
MW422.46 g/mol
LogP-0.88
Rot. Bonds10

About 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide

2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 123267961) has the molecular formula C19H27FN6O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID123267961
Molecular FormulaC19H27FN6O4
Molecular Weight422.46 g/mol
Exact Mass422.21
IUPAC Name2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(NC(=O)CNC(C)=O)C(C)C)cc1F
InChIInChI=1S/C19H27FN6O4/c1-10(2)17(26-16(29)9-23-11(3)27)19(30)25-8-15(28)24-7-12-4-5-13(18(21)22)14(20)6-12/h4-6,10,17H,7-9H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)(H,25,30)(H,26,29)
InChIKeyHNTWEIDHJNPBAE-UHFFFAOYSA-N
XLogP-0.88
TPSA166.27 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
N-[[3-carbamimidoyl-4-(trifluoromethyl)phenyl]methyl]butanamide
CID 129091693
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
2-[(2-aminoacetyl)amino]-N-[2-[[4-[(4-hydroxyphenyl)methylamino]-4-oxobutan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
CID 142937504
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
N-[(3-amino-4-fluorophenyl)methyl]acetamide
CID 89277317
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(propan-2-ylamino)acetamide
CID 115158215

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide (CID 123267961) is 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(NC(=O)CNC(C)=O)C(C)C)cc1F.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is HNTWEIDHJNPBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O4/c1-10(2)17(26-16(29)9-23-11(3)27)19(30)25-8-15(28)24-7-12-4-5-13(18(21)22)14(20)6-12/h4-6,10,17H,7-9H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)(H,25,30)(H,26,29).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide?
2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 422.46 g/mol, XLogP of -0.88, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 123267961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).