1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H40F2N4O5 — CID 58936486

IUPAC1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)Cc2cc(C)no2)c1
InChIInChI=1S/C32H40F2N4O5/c1-5-9-38(10-6-2)32(42)24-12-20(3)11-23(17-24)31(41)36-28(16-22-14-25(33)18-26(34)15-22)29(39)7-8-35-30(40)19-27-13-21(4)37-43-27/h11-15,17-18,28-29,39H,5-10,16,19H2,1-4H3,(H,35,40)(H,36,41)/t28-,29+/m1/s1
InChIKeyVCBBFIZZUPEPOC-WDYNHAJCSA-N
MW598.69 g/mol
LogP4.28
Rot. Bonds15

About 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58936486) has the molecular formula C32H40F2N4O5 and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID58936486
Molecular FormulaC32H40F2N4O5
Molecular Weight598.69 g/mol
Exact Mass598.30
IUPAC Name1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)Cc2cc(C)no2)c1
InChIInChI=1S/C32H40F2N4O5/c1-5-9-38(10-6-2)32(42)24-12-20(3)11-23(17-24)31(41)36-28(16-22-14-25(33)18-26(34)15-22)29(39)7-8-35-30(40)19-27-13-21(4)37-43-27/h11-15,17-18,28-29,39H,5-10,16,19H2,1-4H3,(H,35,40)(H,36,41)/t28-,29+/m1/s1
InChIKeyVCBBFIZZUPEPOC-WDYNHAJCSA-N
XLogP4.28
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-[(2-methoxyacetyl)amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420815
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-methylpentanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419410
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-5-(3-thiophen-2-ylpropanoylamino)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69418746
1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420474
tert-butyl N-[2-[[5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71169073
tert-butyl N-[4-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-4-oxobutyl]carbamate
CID 10032324
1-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(2H-triazol-4-yl)pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10279916
tert-butyl N-[6-[[(3S,4S)-5-(3,5-difluorophenyl)-4-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-3-hydroxypentyl]amino]-6-oxohexyl]carbamate
CID 10055416
1-N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxyoctan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59067284
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-(4-methylpentanoyl)hydrazinyl]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69419348
1-N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-6-oxoheptan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;yttrium
CID 58715335
1-N-[(2S,3R)-4-(2-acetamidoethylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68610196

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58936486) is 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CCNC(=O)Cc2cc(C)no2)c1.
What is the InChIKey of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VCBBFIZZUPEPOC-WDYNHAJCSA-N. The full InChI is InChI=1S/C32H40F2N4O5/c1-5-9-38(10-6-2)32(42)24-12-20(3)11-23(17-24)31(41)36-28(16-22-14-25(33)18-26(34)15-22)29(39)7-8-35-30(40)19-27-13-21(4)37-43-27/h11-15,17-18,28-29,39H,5-10,16,19H2,1-4H3,(H,35,40)(H,36,41)/t28-,29+/m1/s1.
What are the key properties of 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 598.69 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-5-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58936486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).