2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid

C24H26N4O10S2 — CID 86712489

IUPAC2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)c1cc(S(=O)(=O)NCCC(N)C(=O)O)c2ccc3c(O)cc(O)c4ccc1c2c43)C(=O)O
InChIInChI=1S/C24H26N4O10S2/c25-15(23(31)32)5-7-27-39(35,36)19-10-20(40(37,38)28-8-6-16(26)24(33)34)14-4-2-12-18(30)9-17(29)11-1-3-13(19)22(14)21(11)12/h1-4,9-10,15-16,27-30H,5-8,25-26H2,(H,31,32)(H,33,34)
InChIKeySBUDRTIALUGMQF-UHFFFAOYSA-N
MW594.62 g/mol
LogP0.16
Rot. Bonds12

About 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid

2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid (PubChem CID 86712489) has the molecular formula C24H26N4O10S2 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid
PubChem CID86712489
Molecular FormulaC24H26N4O10S2
Molecular Weight594.62 g/mol
Exact Mass594.11
IUPAC Name2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid
SMILESNC(CCNS(=O)(=O)c1cc(S(=O)(=O)NCCC(N)C(=O)O)c2ccc3c(O)cc(O)c4ccc1c2c43)C(=O)O
InChIInChI=1S/C24H26N4O10S2/c25-15(23(31)32)5-7-27-39(35,36)19-10-20(40(37,38)28-8-6-16(26)24(33)34)14-4-2-12-18(30)9-17(29)11-1-3-13(19)22(14)21(11)12/h1-4,9-10,15-16,27-30H,5-8,25-26H2,(H,31,32)(H,33,34)
InChIKeySBUDRTIALUGMQF-UHFFFAOYSA-N
XLogP0.16
TPSA259.44 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 50.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[[3,6-bis[[(5S)-5-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-2-(2-methylprop-2-enoylamino)hexanoic acid
CID 102354106
(2S)-2-amino-4-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 67154285
2-[[3,6-bis[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 24992158
2-amino-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfonylamino]butanoic acid
CID 142667521
CID 87275188
CID 87275188
trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 24992157
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
CID 160742963
CID 160742963
(2S)-4-[(2,4-dichloro-3-fluorophenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215117
2-amino-4-(4-methoxy-3,5-dimethylanilino)butanoic acid
CID 115241061
6-hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
methyl 2-(3-aminobutylsulfamoyl)-4-chlorobenzoate
CID 119972795

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid (CID 86712489) is 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid is NC(CCNS(=O)(=O)c1cc(S(=O)(=O)NCCC(N)C(=O)O)c2ccc3c(O)cc(O)c4ccc1c2c43)C(=O)O.
What is the InChIKey of 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid?
The InChIKey is SBUDRTIALUGMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O10S2/c25-15(23(31)32)5-7-27-39(35,36)19-10-20(40(37,38)28-8-6-16(26)24(33)34)14-4-2-12-18(30)9-17(29)11-1-3-13(19)22(14)21(11)12/h1-4,9-10,15-16,27-30H,5-8,25-26H2,(H,31,32)(H,33,34).
What are the key properties of 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid?
2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid has a molecular weight of 594.62 g/mol, XLogP of 0.16, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-[(3-amino-3-carboxypropyl)sulfamoyl]-6,8-dihydroxypyren-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 86712489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).