(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

C33H35FN4O3 — CID 58581648

IUPAC(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N(CCc2ccccc2)CCc2ccccc2)c1=O
InChIInChI=1S/C33H35FN4O3/c1-3-24(2)32(40)36-29-22-35-31(27-14-16-28(34)17-15-27)38(33(29)41)23-30(39)37(20-18-25-10-6-4-7-11-25)21-19-26-12-8-5-9-13-26/h4-17,22,24H,3,18-21,23H2,1-2H3,(H,36,40)/t24-/m1/s1
InChIKeyAYRKRWGNNRRMRA-XMMPIXPASA-N
MW554.67 g/mol
LogP5.35
Rot. Bonds12

About (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581648) has the molecular formula C33H35FN4O3 and a molecular weight of 554.67 g/mol. Its IUPAC name is (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581648
Molecular FormulaC33H35FN4O3
Molecular Weight554.67 g/mol
Exact Mass554.27
IUPAC Name(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N(CCc2ccccc2)CCc2ccccc2)c1=O
InChIInChI=1S/C33H35FN4O3/c1-3-24(2)32(40)36-29-22-35-31(27-14-16-28(34)17-15-27)38(33(29)41)23-30(39)37(20-18-25-10-6-4-7-11-25)21-19-26-12-8-5-9-13-26/h4-17,22,24H,3,18-21,23H2,1-2H3,(H,36,40)/t24-/m1/s1
InChIKeyAYRKRWGNNRRMRA-XMMPIXPASA-N
XLogP5.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10973478
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(4-methylphenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11114139
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 10273521
2-[2-(4-Fluoro-phenyl)-5-methylamino-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10002668
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10024782
2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-(1-benzyl-3,3,3-trifluoro-2-oxo-propyl)-acetamide
CID 10479280
4-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 10674707
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 10962508
N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[(2,5-difluorophenyl)methyl]amino}-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl)acetamide
CID 10962541
N-[(4-carbamimidoylphenyl)methyl]-2-(5-chloro-3-{[(3,5-difluorophenyl)methyl]amino}-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl)acetamide
CID 11006026
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(2-fluorophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11124327

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide (CID 58581648) is (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CC(=O)N(CCc2ccccc2)CCc2ccccc2)c1=O.
What is the InChIKey of (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is AYRKRWGNNRRMRA-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35FN4O3/c1-3-24(2)32(40)36-29-22-35-31(27-14-16-28(34)17-15-27)38(33(29)41)23-30(39)37(20-18-25-10-6-4-7-11-25)21-19-26-12-8-5-9-13-26/h4-17,22,24H,3,18-21,23H2,1-2H3,(H,36,40)/t24-/m1/s1.
What are the key properties of (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 554.67 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[2-[bis(2-phenylethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).