[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate

C30H30N6O7S — CID 158663105

IUPAC[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(N(C(=O)O)c2cncnc2)cc1-c1ccccc1.COC(=O)c1cncnc1
InChIInChI=1S/C24H24N4O5S.C6H6N2O2/c1-33-23(30)21(10-11-34-2)27-22(29)19-9-8-17(12-20(19)16-6-4-3-5-7-16)28(24(31)32)18-13-25-15-26-14-18;1-10-6(9)5-2-7-4-8-3-5/h3-9,12-15,21H,10-11H2,1-2H3,(H,27,29)(H,31,32);2-4H,1H3/t21-;/m0./s1
InChIKeyICZSEZZYWYZQKH-BOXHHOBZSA-N
MW618.67 g/mol
LogP4.25
Rot. Bonds10

About [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate

[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate (PubChem CID 158663105) has the molecular formula C30H30N6O7S and a molecular weight of 618.67 g/mol. Its IUPAC name is [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
PubChem CID158663105
Molecular FormulaC30H30N6O7S
Molecular Weight618.67 g/mol
Exact Mass618.19
IUPAC Name[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(N(C(=O)O)c2cncnc2)cc1-c1ccccc1.COC(=O)c1cncnc1
InChIInChI=1S/C24H24N4O5S.C6H6N2O2/c1-33-23(30)21(10-11-34-2)27-22(29)19-9-8-17(12-20(19)16-6-4-3-5-7-16)28(24(31)32)18-13-25-15-26-14-18;1-10-6(9)5-2-7-4-8-3-5/h3-9,12-15,21H,10-11H2,1-2H3,(H,27,29)(H,31,32);2-4H,1H3/t21-;/m0./s1
InChIKeyICZSEZZYWYZQKH-BOXHHOBZSA-N
XLogP4.25
TPSA173.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methyl (2S)-2-[[4-[3-(aminomethyl)-2-pyridinyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;pyridine-3-carbaldehyde
CID 158635102
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
methyl 2-[[4-[[4-(aminooxymethyl)-N-benzylanilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699776
methyl (2S)-4-methylsulfanyl-2-[[2-phenyl-4-(1,3-thiazol-2-ylsulfinamoylsulfanyl)benzoyl]amino]butanoate
CID 20640664
methyl (2S)-2-[[4-[(N-benzyl-4-isocyanoanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 90760300
methyl (2S)-2-[[4-[[2-(1H-imidazol-5-yl)-1-(4-methylphenyl)sulfonylethyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 54124234
methyl (2S)-2-[[4-[(4-fluorophenyl)-[2-(1H-imidazol-2-yl)ethoxy]methyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 57216319

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate?
The IUPAC name of [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate (CID 158663105) is [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate.
What is the SMILES notation for [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate?
The canonical SMILES for [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(N(C(=O)O)c2cncnc2)cc1-c1ccccc1.COC(=O)c1cncnc1.
What is the InChIKey of [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate?
The InChIKey is ICZSEZZYWYZQKH-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H24N4O5S.C6H6N2O2/c1-33-23(30)21(10-11-34-2)27-22(29)19-9-8-17(12-20(19)16-6-4-3-5-7-16)28(24(31)32)18-13-25-15-26-14-18;1-10-6(9)5-2-7-4-8-3-5/h3-9,12-15,21H,10-11H2,1-2H3,(H,27,29)(H,31,32);2-4H,1H3/t21-;/m0./s1.
What are the key properties of [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate?
[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate has a molecular weight of 618.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]-pyrimidin-5-ylcarbamic acid;methyl pyrimidine-5-carboxylate is sourced from PubChem (CID 158663105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).