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

C31H34F3N5O8 — CID 10462029

IUPAC(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C31H34F3N5O8/c1-18(2)27(37-30(45)47-16-20-10-6-4-7-11-20)29(44)35-19(3)28(43)36-22(14-26(41)42)23(40)17-46-25-15-24(31(32,33)34)38-39(25)21-12-8-5-9-13-21/h4-13,15,18-19,22,27H,14,16-17H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,41,42)/t19-,22-,27-/m0/s1
InChIKeyNYAJSMZPXCCMPF-JNMBUGSCSA-N
MW661.63 g/mol
LogP3.25
Rot. Bonds15

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

(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 10462029) has the molecular formula C31H34F3N5O8 and a molecular weight of 661.63 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID10462029
Molecular FormulaC31H34F3N5O8
Molecular Weight661.63 g/mol
Exact Mass661.24
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C31H34F3N5O8/c1-18(2)27(37-30(45)47-16-20-10-6-4-7-11-20)29(44)35-19(3)28(43)36-22(14-26(41)42)23(40)17-46-25-15-24(31(32,33)34)38-39(25)21-12-8-5-9-13-21/h4-13,15,18-19,22,27H,14,16-17H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,41,42)/t19-,22-,27-/m0/s1
InChIKeyNYAJSMZPXCCMPF-JNMBUGSCSA-N
XLogP3.25
TPSA177.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.63
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 10462029) is (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is NYAJSMZPXCCMPF-JNMBUGSCSA-N. The full InChI is InChI=1S/C31H34F3N5O8/c1-18(2)27(37-30(45)47-16-20-10-6-4-7-11-20)29(44)35-19(3)28(43)36-22(14-26(41)42)23(40)17-46-25-15-24(31(32,33)34)38-39(25)21-12-8-5-9-13-21/h4-13,15,18-19,22,27H,14,16-17H2,1-3H3,(H,35,44)(H,36,43)(H,37,45)(H,41,42)/t19-,22-,27-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 661.63 g/mol, XLogP of 3.25, 15 rotatable bonds, 4 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-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10462029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).