(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H29F2N3O6 — CID 166588005

IUPAC(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O
InChIInChI=1S/C30H29F2N3O6/c1-30(2,3)41-29(40)35-25(28(38)39)15-33-27(37)18-7-5-16-4-6-17-12-20(9-10-21(17)26(36)22(16)13-18)34-24-11-8-19(31)14-23(24)32/h5,7-14,25,34H,4,6,15H2,1-3H3,(H,33,37)(H,35,40)(H,38,39)/t25-/m0/s1
InChIKeyYOAAKVSUDXFUNN-VWLOTQADSA-N
MW565.57 g/mol
LogP4.75
Rot. Bonds7

About (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 166588005) has the molecular formula C30H29F2N3O6 and a molecular weight of 565.57 g/mol. Its IUPAC name is (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID166588005
Molecular FormulaC30H29F2N3O6
Molecular Weight565.57 g/mol
Exact Mass565.20
IUPAC Name(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O
InChIInChI=1S/C30H29F2N3O6/c1-30(2,3)41-29(40)35-25(28(38)39)15-33-27(37)18-7-5-16-4-6-17-12-20(9-10-21(17)26(36)22(16)13-18)34-24-11-8-19(31)14-23(24)32/h5,7-14,25,34H,4,6,15H2,1-3H3,(H,33,37)(H,35,40)(H,38,39)/t25-/m0/s1
InChIKeyYOAAKVSUDXFUNN-VWLOTQADSA-N
XLogP4.75
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 166588005) is (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O.
What is the InChIKey of (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YOAAKVSUDXFUNN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H29F2N3O6/c1-30(2,3)41-29(40)35-25(28(38)39)15-33-27(37)18-7-5-16-4-6-17-12-20(9-10-21(17)26(36)22(16)13-18)34-24-11-8-19(31)14-23(24)32/h5,7-14,25,34H,4,6,15H2,1-3H3,(H,33,37)(H,35,40)(H,38,39)/t25-/m0/s1.
What are the key properties of (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 565.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[13-(2,4-difluoroanilino)-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 166588005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).