[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride

C41H48B3Cl2F3N6O15 — CID 159496221

IUPAC[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride
SMILESCC(=O)c1ccc2c(c1F)B(O)OC2.O=C(O)CCC(=O)N1C[C@H](NC(=O)c2ccc3c(c2F)B(O)OC3)[C@@H](NC(=O)c2ccc3c(c2F)B(O)OC3)C1.[Cl-].[Cl-].[NH3+][C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1[NH3+]
InChIInChI=1S/C24H23B2F2N3O9.C9H8BFO3.C8H15N3O3.2ClH/c27-21-13(3-1-11-9-39-25(37)19(11)21)23(35)29-15-7-31(17(32)5-6-18(33)34)8-16(15)30-24(36)14-4-2-12-10-40-26(38)20(12)22(14)28;1-5(12)7-3-2-6-4-14-10(13)8(6)9(7)11;9-5-3-11(4-6(5)10)7(12)1-2-8(13)14;;/h1-4,15-16,37-38H,5-10H2,(H,29,35)(H,30,36)(H,33,34);2-3,13H,4H2,1H3;5-6H,1-4,9-10H2,(H,13,14);2*1H/t15-,16-;;5-,6-;;/m0.0../s1
InChIKeyLOWAFSYQMCLUDO-BWOKVHJDSA-N
MW1025.20 g/mol
LogP-10.83
Rot. Bonds11

About [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride

[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride (PubChem CID 159496221) has the molecular formula C41H48B3Cl2F3N6O15 and a molecular weight of 1025.20 g/mol. Its IUPAC name is [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride.

Molecular Properties

Compound Name[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride
PubChem CID159496221
Molecular FormulaC41H48B3Cl2F3N6O15
Molecular Weight1025.20 g/mol
Exact Mass1024.28
IUPAC Name[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride
SMILESCC(=O)c1ccc2c(c1F)B(O)OC2.O=C(O)CCC(=O)N1C[C@H](NC(=O)c2ccc3c(c2F)B(O)OC3)[C@@H](NC(=O)c2ccc3c(c2F)B(O)OC3)C1.[Cl-].[Cl-].[NH3+][C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1[NH3+]
InChIInChI=1S/C24H23B2F2N3O9.C9H8BFO3.C8H15N3O3.2ClH/c27-21-13(3-1-11-9-39-25(37)19(11)21)23(35)29-15-7-31(17(32)5-6-18(33)34)8-16(15)30-24(36)14-4-2-12-10-40-26(38)20(12)22(14)28;1-5(12)7-3-2-6-4-14-10(13)8(6)9(7)11;9-5-3-11(4-6(5)10)7(12)1-2-8(13)14;;/h1-4,15-16,37-38H,5-10H2,(H,29,35)(H,30,36)(H,33,34);2-3,13H,4H2,1H3;5-6H,1-4,9-10H2,(H,13,14);2*1H/t15-,16-;;5-,6-;;/m0.0../s1
InChIKeyLOWAFSYQMCLUDO-BWOKVHJDSA-N
XLogP-10.83
TPSA334.15 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.20
LogP ≤ 5-10.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride?
The IUPAC name of [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride (CID 159496221) is [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride.
What is the SMILES notation for [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride?
The canonical SMILES for [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride is CC(=O)c1ccc2c(c1F)B(O)OC2.O=C(O)CCC(=O)N1C[C@H](NC(=O)c2ccc3c(c2F)B(O)OC3)[C@@H](NC(=O)c2ccc3c(c2F)B(O)OC3)C1.[Cl-].[Cl-].[NH3+][C@H]1CN(C(=O)CCC(=O)O)C[C@@H]1[NH3+].
What is the InChIKey of [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride?
The InChIKey is LOWAFSYQMCLUDO-BWOKVHJDSA-N. The full InChI is InChI=1S/C24H23B2F2N3O9.C9H8BFO3.C8H15N3O3.2ClH/c27-21-13(3-1-11-9-39-25(37)19(11)21)23(35)29-15-7-31(17(32)5-6-18(33)34)8-16(15)30-24(36)14-4-2-12-10-40-26(38)20(12)22(14)28;1-5(12)7-3-2-6-4-14-10(13)8(6)9(7)11;9-5-3-11(4-6(5)10)7(12)1-2-8(13)14;;/h1-4,15-16,37-38H,5-10H2,(H,29,35)(H,30,36)(H,33,34);2-3,13H,4H2,1H3;5-6H,1-4,9-10H2,(H,13,14);2*1H/t15-,16-;;5-,6-;;/m0.0../s1.
What are the key properties of [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride?
[(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride has a molecular weight of 1025.20 g/mol, XLogP of -10.83, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-azaniumyl-1-(3-carboxypropanoyl)pyrrolidin-3-yl]azanium;4-[(3S,4S)-3,4-bis[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidin-1-yl]-4-oxobutanoic acid;1-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;dichloride is sourced from PubChem (CID 159496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).