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

C34H38F3N5O8 — CID 10439727

IUPAC(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C34H38F3N5O8/c1-21(2)30(39-33(48)50-19-22-11-5-3-6-12-22)32(47)41-16-10-9-15-25(41)31(46)38-24(17-29(44)45)26(43)20-49-28-18-27(34(35,36)37)40-42(28)23-13-7-4-8-14-23/h3-8,11-14,18,21,24-25,30H,9-10,15-17,19-20H2,1-2H3,(H,38,46)(H,39,48)(H,44,45)/t24-,25-,30-/m0/s1
InChIKeyIRROBWFEZNBTRX-QRQMUESOSA-N
MW701.70 g/mol
LogP4.13
Rot. Bonds14

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

(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 10439727) has the molecular formula C34H38F3N5O8 and a molecular weight of 701.70 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID10439727
Molecular FormulaC34H38F3N5O8
Molecular Weight701.70 g/mol
Exact Mass701.27
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C34H38F3N5O8/c1-21(2)30(39-33(48)50-19-22-11-5-3-6-12-22)32(47)41-16-10-9-15-25(41)31(46)38-24(17-29(44)45)26(43)20-49-28-18-27(34(35,36)37)40-42(28)23-13-7-4-8-14-23/h3-8,11-14,18,21,24-25,30H,9-10,15-17,19-20H2,1-2H3,(H,38,46)(H,39,48)(H,44,45)/t24-,25-,30-/m0/s1
InChIKeyIRROBWFEZNBTRX-QRQMUESOSA-N
XLogP4.13
TPSA169.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.70
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 10696687
(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
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CID 67947010

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 10439727) is (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is IRROBWFEZNBTRX-QRQMUESOSA-N. The full InChI is InChI=1S/C34H38F3N5O8/c1-21(2)30(39-33(48)50-19-22-11-5-3-6-12-22)32(47)41-16-10-9-15-25(41)31(46)38-24(17-29(44)45)26(43)20-49-28-18-27(34(35,36)37)40-42(28)23-13-7-4-8-14-23/h3-8,11-14,18,21,24-25,30H,9-10,15-17,19-20H2,1-2H3,(H,38,46)(H,39,48)(H,44,45)/t24-,25-,30-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 701.70 g/mol, XLogP of 4.13, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]piperidine-2-carbonyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).