2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid

C26H30BF2N5O7 — CID 135430442

IUPAC2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=N2)n1B(F)F)C(=O)O
InChIInChI=1S/C26H30BF2N5O7/c28-27(29)34-18(7-8-19(34)14-17-6-10-21(32-17)20-4-3-13-30-20)9-11-23(35)31-12-2-1-5-22(26(40)41)33(15-24(36)37)16-25(38)39/h3-4,6-8,10,13-14,22,30H,1-2,5,9,11-12,15-16H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)/b17-14-
InChIKeyHTHLCVZDYGEGQY-VKAVYKQESA-N
MW573.36 g/mol
LogP2.13
Rot. Bonds17

About 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid (PubChem CID 135430442) has the molecular formula C26H30BF2N5O7 and a molecular weight of 573.36 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid
PubChem CID135430442
Molecular FormulaC26H30BF2N5O7
Molecular Weight573.36 g/mol
Exact Mass573.22
IUPAC Name2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=N2)n1B(F)F)C(=O)O
InChIInChI=1S/C26H30BF2N5O7/c28-27(29)34-18(7-8-19(34)14-17-6-10-21(32-17)20-4-3-13-30-20)9-11-23(35)31-12-2-1-5-22(26(40)41)33(15-24(36)37)16-25(38)39/h3-4,6-8,10,13-14,22,30H,1-2,5,9,11-12,15-16H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)/b17-14-
InChIKeyHTHLCVZDYGEGQY-VKAVYKQESA-N
XLogP2.13
TPSA177.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.36
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid (CID 135430442) is 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid is O=C(O)CN(CC(=O)O)C(CCCCNC(=O)CCc1ccc(/C=C2/C=CC(c3ccc[nH]3)=N2)n1B(F)F)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid?
The InChIKey is HTHLCVZDYGEGQY-VKAVYKQESA-N. The full InChI is InChI=1S/C26H30BF2N5O7/c28-27(29)34-18(7-8-19(34)14-17-6-10-21(32-17)20-4-3-13-30-20)9-11-23(35)31-12-2-1-5-22(26(40)41)33(15-24(36)37)16-25(38)39/h3-4,6-8,10,13-14,22,30H,1-2,5,9,11-12,15-16H2,(H,31,35)(H,36,37)(H,38,39)(H,40,41)/b17-14-.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid has a molecular weight of 573.36 g/mol, XLogP of 2.13, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]pyrrol-2-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 135430442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).