(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

C16H27N3O6 — CID 91080963

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)N(CCN)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27N3O6/c1-16(2,3)24-15(23)18(11-9-17)10-5-4-6-14(22)25-19-12(20)7-8-13(19)21/h7-8,20-21H,4-6,9-11,17H2,1-3H3
InChIKeyMSOMJZJOAJNTRK-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.22
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate

(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (PubChem CID 91080963) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
PubChem CID91080963
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)N(CCN)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H27N3O6/c1-16(2,3)24-15(23)18(11-9-17)10-5-4-6-14(22)25-19-12(20)7-8-13(19)21/h7-8,20-21H,4-6,9-11,17H2,1-3H3
InChIKeyMSOMJZJOAJNTRK-UHFFFAOYSA-N
XLogP1.22
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91291927
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
CID 91158670
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 53653351
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]acetate
CID 53690615
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-Dihydroxypyrrol-1-yl) 6-aminohexanoate
CID 53714227
(2,5-Dihydroxypyrrol-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 53745223
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-iodoacetyl)amino]hexanoate
CID 53775544
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate (CID 91080963) is (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is CC(C)(C)OC(=O)N(CCN)CCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
The InChIKey is MSOMJZJOAJNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-16(2,3)24-15(23)18(11-9-17)10-5-4-6-14(22)25-19-12(20)7-8-13(19)21/h7-8,20-21H,4-6,9-11,17H2,1-3H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate has a molecular weight of 357.41 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 5-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate is sourced from PubChem (CID 91080963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).