1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

C32H41F2N5O5 — CID 21086227

IUPAC1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCN(C)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC(C)C(=O)NCC(C)C)cc(-c2ncco2)c1
InChIInChI=1S/C32H41F2N5O5/c1-6-8-39(5)32(43)24-14-22(13-23(15-24)31-35-7-9-44-31)30(42)38-27(12-21-10-25(33)16-26(34)11-21)28(40)18-36-20(4)29(41)37-17-19(2)3/h7,9-11,13-16,19-20,27-28,36,40H,6,8,12,17-18H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyQTGKJFIJLJAVOO-UHFFFAOYSA-N
MW613.71 g/mol
LogP3.55
Rot. Bonds15

About 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (PubChem CID 21086227) has the molecular formula C32H41F2N5O5 and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
PubChem CID21086227
Molecular FormulaC32H41F2N5O5
Molecular Weight613.71 g/mol
Exact Mass613.31
IUPAC Name1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
SMILESCCCN(C)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC(C)C(=O)NCC(C)C)cc(-c2ncco2)c1
InChIInChI=1S/C32H41F2N5O5/c1-6-8-39(5)32(43)24-14-22(13-23(15-24)31-35-7-9-44-31)30(42)38-27(12-21-10-25(33)16-26(34)11-21)28(40)18-36-20(4)29(41)37-17-19(2)3/h7,9-11,13-16,19-20,27-28,36,40H,6,8,12,17-18H2,1-5H3,(H,37,41)(H,38,42)
InChIKeyQTGKJFIJLJAVOO-UHFFFAOYSA-N
XLogP3.55
TPSA136.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.71
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide (CID 21086227) is 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is CCCN(C)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNC(C)C(=O)NCC(C)C)cc(-c2ncco2)c1.
What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?
The InChIKey is QTGKJFIJLJAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N5O5/c1-6-8-39(5)32(43)24-14-22(13-23(15-24)31-35-7-9-44-31)30(42)38-27(12-21-10-25(33)16-26(34)11-21)28(40)18-36-20(4)29(41)37-17-19(2)3/h7,9-11,13-16,19-20,27-28,36,40H,6,8,12,17-18H2,1-5H3,(H,37,41)(H,38,42).
What are the key properties of 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide?
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide has a molecular weight of 613.71 g/mol, XLogP of 3.55, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]-3-N-methyl-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21086227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).