(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

C25H30F3N5O10 — CID 91354048

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (PubChem CID 91354048) has the molecular formula C25H30F3N5O10 and a molecular weight of 617.53 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
• PubChem CID: 91354048
• Molecular Formula: C25H30F3N5O10
• Molecular Weight: 617.53 g/mol
• Exact Mass: 617.19
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@H](CNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
• InChI: InChI=1S/C25H30F3N5O10/c1-24(2,3)42-23(40)32-16(20(37)43-33-17(34)9-10-18(33)35)12-29-19(36)15(11-30-21(38)25(26,27)28)31-22(39)41-13-14-7-5-4-6-8-14/h4-10,15-16,34-35H,11-13H2,1-3H3,(H,29,36)(H,30,38)(H,31,39)(H,32,40)/t15-,16-/m0/s1
• InChIKey: RALIIWWHPDXILP-HOTGVXAUSA-N
• XLogP: 0.84
• TPSA: 206.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (CID 91354048) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@@H](CNC(=O)[C@H](CNC(=O)C(F)(F)F)NC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?

The InChIKey is RALIIWWHPDXILP-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H30F3N5O10/c1-24(2,3)42-23(40)32-16(20(37)43-33-17(34)9-10-18(33)35)12-29-19(36)15(11-30-21(38)25(26,27)28)31-22(39)41-13-14-7-5-4-6-8-14/h4-10,15-16,34-35H,11-13H2,1-3H3,(H,29,36)(H,30,38)(H,31,39)(H,32,40)/t15-,16-/m0/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 617.53 g/mol, XLogP of 0.84, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91354048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).