(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

C30H27F2N5O8S — CID 161494981

IUPAC(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
SMILESCCCC(=O)c1ccc(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)cn1
InChIInChI=1S/C30H27F2N5O8S/c1-3-4-25(38)23-10-9-20(16-33-23)46(44,45)35-18-14-21(31)27(22(32)15-18)28(40)34-24(29(41)42)13-17-5-7-19(8-6-17)37-26(39)11-12-36(2)30(37)43/h5-12,14-16,24,35H,3-4,13H2,1-2H3,(H,34,40)(H,41,42)/t24-/m0/s1
InChIKeyWGBQNAYFXWRTTL-DEOSSOPVSA-N
MW655.64 g/mol
LogP2.42
Rot. Bonds12

About (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (PubChem CID 161494981) has the molecular formula C30H27F2N5O8S and a molecular weight of 655.64 g/mol. Its IUPAC name is (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
PubChem CID161494981
Molecular FormulaC30H27F2N5O8S
Molecular Weight655.64 g/mol
Exact Mass655.15
IUPAC Name(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
SMILESCCCC(=O)c1ccc(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)cn1
InChIInChI=1S/C30H27F2N5O8S/c1-3-4-25(38)23-10-9-20(16-33-23)46(44,45)35-18-14-21(31)27(22(32)15-18)28(40)34-24(29(41)42)13-17-5-7-19(8-6-17)37-26(39)11-12-36(2)30(37)43/h5-12,14-16,24,35H,3-4,13H2,1-2H3,(H,34,40)(H,41,42)/t24-/m0/s1
InChIKeyWGBQNAYFXWRTTL-DEOSSOPVSA-N
XLogP2.42
TPSA186.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.64
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (CID 161494981) is (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is CCCC(=O)c1ccc(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)cn1.
What is the InChIKey of (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
The InChIKey is WGBQNAYFXWRTTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27F2N5O8S/c1-3-4-25(38)23-10-9-20(16-33-23)46(44,45)35-18-14-21(31)27(22(32)15-18)28(40)34-24(29(41)42)13-17-5-7-19(8-6-17)37-26(39)11-12-36(2)30(37)43/h5-12,14-16,24,35H,3-4,13H2,1-2H3,(H,34,40)(H,41,42)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?
(2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid has a molecular weight of 655.64 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(6-butanoyl-3-pyridinyl)sulfonylamino]-2,6-difluorobenzoyl]amino]-3-[4-(3-methyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 161494981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).