5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid

C17H20N6O15S2 — CID 91305502

IUPAC5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid
SMILES[N-]=[N+]=NCCC(NC(=O)CCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C17H20N6O15S2/c18-21-19-4-2-7(15(29)30)20-10(24)1-3-17(16(31)32,22-11(25)5-8(13(22)27)39(33,34)35)23-12(26)6-9(14(23)28)40(36,37)38/h5-7,25-28H,1-4H2,(H,20,24)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyYUYDOROVLBFCON-UHFFFAOYSA-N
MW612.51 g/mol
LogP-1.06
Rot. Bonds13

About 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid

5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid (PubChem CID 91305502) has the molecular formula C17H20N6O15S2 and a molecular weight of 612.51 g/mol. Its IUPAC name is 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid
PubChem CID91305502
Molecular FormulaC17H20N6O15S2
Molecular Weight612.51 g/mol
Exact Mass612.04
IUPAC Name5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid
SMILES[N-]=[N+]=NCCC(NC(=O)CCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O
InChIInChI=1S/C17H20N6O15S2/c18-21-19-4-2-7(15(29)30)20-10(24)1-3-17(16(31)32,22-11(25)5-8(13(22)27)39(33,34)35)23-12(26)6-9(14(23)28)40(36,37)38/h5-7,25-28H,1-4H2,(H,20,24)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyYUYDOROVLBFCON-UHFFFAOYSA-N
XLogP-1.06
TPSA351.98 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 5-1.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 90948924
2,2-Dideuterio-4,4-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)pentanedioic acid
CID 91168846

Frequently Asked Questions

What is the IUPAC name of 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid (CID 91305502) is 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid is [N-]=[N+]=NCCC(NC(=O)CCC(C(=O)O)(n1c(O)cc(S(=O)(=O)O)c1O)n1c(O)cc(S(=O)(=O)O)c1O)C(=O)O.
What is the InChIKey of 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid?
The InChIKey is YUYDOROVLBFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O15S2/c18-21-19-4-2-7(15(29)30)20-10(24)1-3-17(16(31)32,22-11(25)5-8(13(22)27)39(33,34)35)23-12(26)6-9(14(23)28)40(36,37)38/h5-7,25-28H,1-4H2,(H,20,24)(H,29,30)(H,31,32)(H,33,34,35)(H,36,37,38).
What are the key properties of 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid?
5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid has a molecular weight of 612.51 g/mol, XLogP of -1.06, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-azido-1-carboxypropyl)amino]-2,2-bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 91305502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).