2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid

C31H37BF2N4O8 — CID 10439148

IUPAC2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid
SMILESCOc1ccc(C2=N/C(=C\c3c(C)c(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c(C)n3B(F)F)C=C2)cc1
InChIInChI=1S/C31H37BF2N4O8/c1-19-24(12-14-28(39)35-15-5-4-6-26(31(44)45)37(17-29(40)41)18-30(42)43)20(2)38(32(33)34)27(19)16-22-9-13-25(36-22)21-7-10-23(46-3)11-8-21/h7-11,13,16,26H,4-6,12,14-15,17-18H2,1-3H3,(H,35,39)(H,40,41)(H,42,43)(H,44,45)/b22-16-
InChIKeyRYNFYBFNNAYBNO-JWGURIENSA-N
MW642.47 g/mol
LogP3.43
Rot. Bonds18

About 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid

2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid (PubChem CID 10439148) has the molecular formula C31H37BF2N4O8 and a molecular weight of 642.47 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid
PubChem CID10439148
Molecular FormulaC31H37BF2N4O8
Molecular Weight642.47 g/mol
Exact Mass642.27
IUPAC Name2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid
SMILESCOc1ccc(C2=N/C(=C\c3c(C)c(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c(C)n3B(F)F)C=C2)cc1
InChIInChI=1S/C31H37BF2N4O8/c1-19-24(12-14-28(39)35-15-5-4-6-26(31(44)45)37(17-29(40)41)18-30(42)43)20(2)38(32(33)34)27(19)16-22-9-13-25(36-22)21-7-10-23(46-3)11-8-21/h7-11,13,16,26H,4-6,12,14-15,17-18H2,1-3H3,(H,35,39)(H,40,41)(H,42,43)(H,44,45)/b22-16-
InChIKeyRYNFYBFNNAYBNO-JWGURIENSA-N
XLogP3.43
TPSA170.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.47
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 175703318
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid
CID 77409520
2-[bis(carboxymethyl)amino]-6-[4,4-bis[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]pentanoylamino]hexanoic acid;dihydrofluoride
CID 155385212
N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
CID 99773041
2-[bis(carboxymethyl)amino]-6-(6,6,7,7,8,8,8-heptafluorooctanoylamino)hexanoic acid
CID 58939457
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
CID 104682662
(2S)-3-[4-[6-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]hexanoylamino]phenyl]-2-methylpropanoic acid
CID 11757661
(2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 154975067
N-(5-bromopentyl)-3-(4-methoxyphenyl)propanamide
CID 107321632
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-[2-[2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]-4-phenylbutanamide
CID 7216216

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid (CID 10439148) is 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid is COc1ccc(C2=N/C(=C\c3c(C)c(CCC(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)c(C)n3B(F)F)C=C2)cc1.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid?
The InChIKey is RYNFYBFNNAYBNO-JWGURIENSA-N. The full InChI is InChI=1S/C31H37BF2N4O8/c1-19-24(12-14-28(39)35-15-5-4-6-26(31(44)45)37(17-29(40)41)18-30(42)43)20(2)38(32(33)34)27(19)16-22-9-13-25(36-22)21-7-10-23(46-3)11-8-21/h7-11,13,16,26H,4-6,12,14-15,17-18H2,1-3H3,(H,35,39)(H,40,41)(H,42,43)(H,44,45)/b22-16-.
What are the key properties of 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid?
2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid has a molecular weight of 642.47 g/mol, XLogP of 3.43, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-6-[3-[1-difluoroboranyl-5-[(Z)-[5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-2,4-dimethylpyrrol-3-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 10439148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).