7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H34F3N7O8 — CID 6618715

IUPAC7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIInChI=1S/C31H34F3N7O8/c1-14(36-28(45)21(11-23(35)42)38-30(48)49-31(2,3)4)27(44)37-16-7-8-40(12-16)26-20(34)10-17-24(43)18(29(46)47)13-41(25(17)39-26)22-6-5-15(32)9-19(22)33/h5-6,9-10,13-14,16,21H,7-8,11-12H2,1-4H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,48)(H,46,47)
InChIKeyXCUIVRHJGVBVTN-UHFFFAOYSA-N
MW689.65 g/mol
LogP1.47
Rot. Bonds10

About 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 6618715) has the molecular formula C31H34F3N7O8 and a molecular weight of 689.65 g/mol. Its IUPAC name is 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID6618715
Molecular FormulaC31H34F3N7O8
Molecular Weight689.65 g/mol
Exact Mass689.24
IUPAC Name7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChIInChI=1S/C31H34F3N7O8/c1-14(36-28(45)21(11-23(35)42)38-30(48)49-31(2,3)4)27(44)37-16-7-8-40(12-16)26-20(34)10-17-24(43)18(29(46)47)13-41(25(17)39-26)22-6-5-15(32)9-19(22)33/h5-6,9-10,13-14,16,21H,7-8,11-12H2,1-4H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,48)(H,46,47)
InChIKeyXCUIVRHJGVBVTN-UHFFFAOYSA-N
XLogP1.47
TPSA215.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.65
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 6618715) is 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(NC(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.
What is the InChIKey of 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is XCUIVRHJGVBVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N7O8/c1-14(36-28(45)21(11-23(35)42)38-30(48)49-31(2,3)4)27(44)37-16-7-8-40(12-16)26-20(34)10-17-24(43)18(29(46)47)13-41(25(17)39-26)22-6-5-15(32)9-19(22)33/h5-6,9-10,13-14,16,21H,7-8,11-12H2,1-4H3,(H2,35,42)(H,36,45)(H,37,44)(H,38,48)(H,46,47).
What are the key properties of 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 689.65 g/mol, XLogP of 1.47, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 6618715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).