5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin

C25H23N5O3 — CID 68881414

IUPAC5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCC(=O)CCC(=O)O
InChIInChI=1S/C20H14N4.C5H9NO3/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;6-3-4(7)1-2-5(8)9/h1-12,21-22H;1-3,6H2,(H,8,9)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyFILVFKORVHTDCB-QDJBTJTOSA-N
MW441.49 g/mol
LogP4.03
Rot. Bonds4

About 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin

5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin (PubChem CID 68881414) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin
PubChem CID68881414
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin
SMILESC1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCC(=O)CCC(=O)O
InChIInChI=1S/C20H14N4.C5H9NO3/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;6-3-4(7)1-2-5(8)9/h1-12,21-22H;1-3,6H2,(H,8,9)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;
InChIKeyFILVFKORVHTDCB-QDJBTJTOSA-N
XLogP4.03
TPSA137.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin?
The IUPAC name of 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin (CID 68881414) is 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin.
What is the SMILES notation for 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin?
The canonical SMILES for 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin is C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.NCC(=O)CCC(=O)O.
What is the InChIKey of 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin?
The InChIKey is FILVFKORVHTDCB-QDJBTJTOSA-N. The full InChI is InChI=1S/C20H14N4.C5H9NO3/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;6-3-4(7)1-2-5(8)9/h1-12,21-22H;1-3,6H2,(H,8,9)/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;.
What are the key properties of 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin?
5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin has a molecular weight of 441.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-oxopentanoic acid;21,22-dihydroporphyrin is sourced from PubChem (CID 68881414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).