(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C22H28N4O9 — CID 91262161

IUPAC(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H28N4O9/c1-22(2,3)34-21(32)23-11-15(19(30)35-26-17(28)9-10-18(26)29)25-16(27)12-24-20(31)33-13-14-7-5-4-6-8-14/h4-10,15,28-29H,11-13H2,1-3H3,(H,23,32)(H,24,31)(H,25,27)/t15-/m1/s1
InChIKeyWHKQKJSXRKZAPS-OAHLLOKOSA-N
MW492.49 g/mol
LogP0.79
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 91262161) has the molecular formula C22H28N4O9 and a molecular weight of 492.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID91262161
Molecular FormulaC22H28N4O9
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C22H28N4O9/c1-22(2,3)34-21(32)23-11-15(19(30)35-26-17(28)9-10-18(26)29)25-16(27)12-24-20(31)33-13-14-7-5-4-6-8-14/h4-10,15,28-29H,11-13H2,1-3H3,(H,23,32)(H,24,31)(H,25,27)/t15-/m1/s1
InChIKeyWHKQKJSXRKZAPS-OAHLLOKOSA-N
XLogP0.79
TPSA177.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 91174313
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
benzyl 4-(2,5-dihydroxypyrrol-1-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91256902
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
CID 118927750
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 91262161) is (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is WHKQKJSXRKZAPS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O9/c1-22(2,3)34-21(32)23-11-15(19(30)35-26-17(28)9-10-18(26)29)25-16(27)12-24-20(31)33-13-14-7-5-4-6-8-14/h4-10,15,28-29H,11-13H2,1-3H3,(H,23,32)(H,24,31)(H,25,27)/t15-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 492.49 g/mol, XLogP of 0.79, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 91262161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).