(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C15H25N5O6 — CID 54376401

IUPAC(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N5O6/c1-15(2,3)25-14(24)19-9(5-4-8-18-13(16)17)12(23)26-20-10(21)6-7-11(20)22/h6-7,9,21-22H,4-5,8H2,1-3H3,(H,19,24)(H4,16,17,18)/t9-/m1/s1
InChIKeyUWUNTGDFPXPMLS-SECBINFHSA-N
MW371.39 g/mol
LogP-0.20
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 54376401) has the molecular formula C15H25N5O6 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID54376401
Molecular FormulaC15H25N5O6
Molecular Weight371.39 g/mol
Exact Mass371.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)On1c(O)ccc1O
InChIInChI=1S/C15H25N5O6/c1-15(2,3)25-14(24)19-9(5-4-8-18-13(16)17)12(23)26-20-10(21)6-7-11(20)22/h6-7,9,21-22H,4-5,8H2,1-3H3,(H,19,24)(H4,16,17,18)/t9-/m1/s1
InChIKeyUWUNTGDFPXPMLS-SECBINFHSA-N
XLogP-0.20
TPSA174.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 54376401) is (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UWUNTGDFPXPMLS-SECBINFHSA-N. The full InChI is InChI=1S/C15H25N5O6/c1-15(2,3)25-14(24)19-9(5-4-8-18-13(16)17)12(23)26-20-10(21)6-7-11(20)22/h6-7,9,21-22H,4-5,8H2,1-3H3,(H,19,24)(H4,16,17,18)/t9-/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 371.39 g/mol, XLogP of -0.20, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 54376401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).