N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide

C22H31FN6O5S — CID 59048404

IUPACN-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide
SMILESCC(=O)N1CC(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3cccc(F)c3)C2=O)CN=C1N
InChIInChI=1S/C22H31FN6O5S/c1-15(30)29-12-17(11-26-22(29)24)10-25-20(31)13-28-8-3-2-7-19(21(28)32)27-35(33,34)14-16-5-4-6-18(23)9-16/h4-6,9,17,19,27H,2-3,7-8,10-14H2,1H3,(H2,24,26)(H,25,31)/t17?,19-/m0/s1
InChIKeyYDLUZKHJGARRRJ-NNBQYGFHSA-N
MW510.59 g/mol
LogP-0.46
Rot. Bonds8

About N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide

N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide (PubChem CID 59048404) has the molecular formula C22H31FN6O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide
PubChem CID59048404
Molecular FormulaC22H31FN6O5S
Molecular Weight510.59 g/mol
Exact Mass510.21
IUPAC NameN-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide
SMILESCC(=O)N1CC(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3cccc(F)c3)C2=O)CN=C1N
InChIInChI=1S/C22H31FN6O5S/c1-15(30)29-12-17(11-26-22(29)24)10-25-20(31)13-28-8-3-2-7-19(21(28)32)27-35(33,34)14-16-5-4-6-18(23)9-16/h4-6,9,17,19,27H,2-3,7-8,10-14H2,1H3,(H2,24,26)(H,25,31)/t17?,19-/m0/s1
InChIKeyYDLUZKHJGARRRJ-NNBQYGFHSA-N
XLogP-0.46
TPSA154.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide with MolForge

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985418
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
N-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]-1-(3-fluorophenyl)methanesulfonamide
CID 53166809
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54386503
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
N-(cyclopropylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 56513002
N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
N-[1-[(3-fluorophenyl)methyl]-2-oxoazepan-3-yl]-2-methoxybenzamide
CID 56643350
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
2-amino-N-(2-cyclohexylethyl)-N-[(3-fluorophenyl)methylsulfonyl]-5-methyl-1,3-thiazole-4-carboxamide
CID 137442409
N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974

Frequently Asked Questions

What is the IUPAC name of N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide (CID 59048404) is N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide is CC(=O)N1CC(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3cccc(F)c3)C2=O)CN=C1N.
What is the InChIKey of N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide?
The InChIKey is YDLUZKHJGARRRJ-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H31FN6O5S/c1-15(30)29-12-17(11-26-22(29)24)10-25-20(31)13-28-8-3-2-7-19(21(28)32)27-35(33,34)14-16-5-4-6-18(23)9-16/h4-6,9,17,19,27H,2-3,7-8,10-14H2,1H3,(H2,24,26)(H,25,31)/t17?,19-/m0/s1.
What are the key properties of N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide?
N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide has a molecular weight of 510.59 g/mol, XLogP of -0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 59048404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).