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

C28H29F3N4O7 — CID 10257829

IUPAC(3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]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](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C28H29F3N4O7/c1-17(2)25(33-27(40)42-15-18-9-5-3-6-10-18)26(39)32-20(13-24(37)38)21(36)16-41-23-14-22(28(29,30)31)34-35(23)19-11-7-4-8-12-19/h3-12,14,17,20,25H,13,15-16H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)/t20-,25-/m0/s1
InChIKeyMWFQXGMQWMVLRQ-CPJSRVTESA-N
MW590.56 g/mol
LogP3.75
Rot. Bonds13

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

(3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (PubChem CID 10257829) has the molecular formula C28H29F3N4O7 and a molecular weight of 590.56 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid
PubChem CID10257829
Molecular FormulaC28H29F3N4O7
Molecular Weight590.56 g/mol
Exact Mass590.20
IUPAC Name(3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]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](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C28H29F3N4O7/c1-17(2)25(33-27(40)42-15-18-9-5-3-6-10-18)26(39)32-20(13-24(37)38)21(36)16-41-23-14-22(28(29,30)31)34-35(23)19-11-7-4-8-12-19/h3-12,14,17,20,25H,13,15-16H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)/t20-,25-/m0/s1
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XLogP3.75
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.56
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid (CID 10257829) is (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]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](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
The InChIKey is MWFQXGMQWMVLRQ-CPJSRVTESA-N. The full InChI is InChI=1S/C28H29F3N4O7/c1-17(2)25(33-27(40)42-15-18-9-5-3-6-10-18)26(39)32-20(13-24(37)38)21(36)16-41-23-14-22(28(29,30)31)34-35(23)19-11-7-4-8-12-19/h3-12,14,17,20,25H,13,15-16H2,1-2H3,(H,32,39)(H,33,40)(H,37,38)/t20-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid?
(3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid has a molecular weight of 590.56 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxo-5-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).