(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

C32H36F3N5O8 — CID 10009718

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C32H36F3N5O8/c1-19(2)28(39(4)31(46)48-17-21-11-7-5-8-12-21)30(45)36-20(3)29(44)37-23(15-27(42)43)24(41)18-47-26-16-25(32(33,34)35)38-40(26)22-13-9-6-10-14-22/h5-14,16,19-20,23,28H,15,17-18H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)/t20-,23-,28-/m0/s1
InChIKeyNJYPFFUGZQLXAU-GTFGCAHESA-N
MW675.66 g/mol
LogP3.60
Rot. Bonds15

About (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid

(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 10009718) has the molecular formula C32H36F3N5O8 and a molecular weight of 675.66 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID10009718
Molecular FormulaC32H36F3N5O8
Molecular Weight675.66 g/mol
Exact Mass675.25
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C32H36F3N5O8/c1-19(2)28(39(4)31(46)48-17-21-11-7-5-8-12-21)30(45)36-20(3)29(44)37-23(15-27(42)43)24(41)18-47-26-16-25(32(33,34)35)38-40(26)22-13-9-6-10-14-22/h5-14,16,19-20,23,28H,15,17-18H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)/t20-,23-,28-/m0/s1
InChIKeyNJYPFFUGZQLXAU-GTFGCAHESA-N
XLogP3.60
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.66
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 10009718) is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is NJYPFFUGZQLXAU-GTFGCAHESA-N. The full InChI is InChI=1S/C32H36F3N5O8/c1-19(2)28(39(4)31(46)48-17-21-11-7-5-8-12-21)30(45)36-20(3)29(44)37-23(15-27(42)43)24(41)18-47-26-16-25(32(33,34)35)38-40(26)22-13-9-6-10-14-22/h5-14,16,19-20,23,28H,15,17-18H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)/t20-,23-,28-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 675.66 g/mol, XLogP of 3.60, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10009718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).