(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

C23H31N3O8 — CID 54176877

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,12-13,17,27-28H,7-8,11,14-15H2,1-3H3,(H,24,30)(H,25,31)/t17-/m0/s1
InChIKeyOZABGMPPEPVAJI-KRWDZBQOSA-N
MW477.51 g/mol
LogP2.84
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 54176877) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID54176877
Molecular FormulaC23H31N3O8
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,12-13,17,27-28H,7-8,11,14-15H2,1-3H3,(H,24,30)(H,25,31)/t17-/m0/s1
InChIKeyOZABGMPPEPVAJI-KRWDZBQOSA-N
XLogP2.84
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
CID 90769194
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91132026
(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
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-dihydroxypyrrol-1-yl) (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53642325
(2,5-dihydroxypyrrol-1-yl) (2S,3R)-3-butoxy-2-(phenylmethoxycarbonylamino)butanoate
CID 53645750
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 53684769
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate
CID 53692145

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 54176877) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is OZABGMPPEPVAJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-23(2,3)33-22(31)25-17(20(29)34-26-18(27)12-13-19(26)28)11-7-8-14-24-21(30)32-15-16-9-5-4-6-10-16/h4-6,9-10,12-13,17,27-28H,7-8,11,14-15H2,1-3H3,(H,24,30)(H,25,31)/t17-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 477.51 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 54176877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).