(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

C30H28F2N4O7S — CID 159832898

IUPAC(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(-n4c(=O)ccn(C)c4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C30H28F2N4O7S/c1-3-4-18-7-11-22(12-8-18)44(42,43)34-20-16-23(31)27(24(32)17-20)28(38)33-25(29(39)40)15-19-5-9-21(10-6-19)36-26(37)13-14-35(2)30(36)41/h5-14,16-17,25,34H,3-4,15H2,1-2H3,(H,33,38)(H,39,40)/t25-/m0/s1
InChIKeyNNRLOBCTSHBFAN-VWLOTQADSA-N
MW626.64 g/mol
LogP2.99
Rot. Bonds11

About (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (PubChem CID 159832898) has the molecular formula C30H28F2N4O7S and a molecular weight of 626.64 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
PubChem CID159832898
Molecular FormulaC30H28F2N4O7S
Molecular Weight626.64 g/mol
Exact Mass626.16
IUPAC Name(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
SMILESCCCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(-n4c(=O)ccn(C)c4=O)cc3)C(=O)O)c(F)c2)cc1
InChIInChI=1S/C30H28F2N4O7S/c1-3-4-18-7-11-22(12-8-18)44(42,43)34-20-16-23(31)27(24(32)17-20)28(38)33-25(29(39)40)15-19-5-9-21(10-6-19)36-26(37)13-14-35(2)30(36)41/h5-14,16-17,25,34H,3-4,15H2,1-2H3,(H,33,38)(H,39,40)/t25-/m0/s1
InChIKeyNNRLOBCTSHBFAN-VWLOTQADSA-N
XLogP2.99
TPSA156.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (CID 159832898) is (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is CCCc1ccc(S(=O)(=O)Nc2cc(F)c(C(=O)N[C@@H](Cc3ccc(-n4c(=O)ccn(C)c4=O)cc3)C(=O)O)c(F)c2)cc1.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The InChIKey is NNRLOBCTSHBFAN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28F2N4O7S/c1-3-4-18-7-11-22(12-8-18)44(42,43)34-20-16-23(31)27(24(32)17-20)28(38)33-25(29(39)40)15-19-5-9-21(10-6-19)36-26(37)13-14-35(2)30(36)41/h5-14,16-17,25,34H,3-4,15H2,1-2H3,(H,33,38)(H,39,40)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid has a molecular weight of 626.64 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[(4-propylphenyl)sulfonylamino]benzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 159832898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).