disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

C36H50B2N6Na2O16 — CID 169053762

IUPACdisodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
SMILES[2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+]
InChIInChI=1S/2C18H25BN3O8.2Na/c2*1-9(20)16(23)21-10(2)17(24)22-7-12(8-22)29-13-4-3-11-5-6-19(27,28)30-15(11)14(13)18(25)26;;/h2*3-4,9-10,12,27-28H,5-8,20H2,1-2H3,(H,21,23)(H,25,26);;/q2*-1;2*+1/t2*9-,10+;;/m11../s1/i/hD2
InChIKeyRUVIGBCLTBNGHB-WQXLUZGHSA-N
MW892.44 g/mol
LogP-8.62
Rot. Bonds14

About disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)

disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (PubChem CID 169053762) has the molecular formula C36H50B2N6Na2O16 and a molecular weight of 892.44 g/mol. Its IUPAC name is disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).

Molecular Properties

Compound Namedisodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
PubChem CID169053762
Molecular FormulaC36H50B2N6Na2O16
Molecular Weight892.44 g/mol
Exact Mass892.34
IUPAC Namedisodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
SMILES[2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+]
InChIInChI=1S/2C18H25BN3O8.2Na/c2*1-9(20)16(23)21-10(2)17(24)22-7-12(8-22)29-13-4-3-11-5-6-19(27,28)30-15(11)14(13)18(25)26;;/h2*3-4,9-10,12,27-28H,5-8,20H2,1-2H3,(H,21,23)(H,25,26);;/q2*-1;2*+1/t2*9-,10+;;/m11../s1/i/hD2
InChIKeyRUVIGBCLTBNGHB-WQXLUZGHSA-N
XLogP-8.62
TPSA343.30 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.44
LogP ≤ 5-8.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The IUPAC name of disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) (CID 169053762) is disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid).
What is the SMILES notation for disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The canonical SMILES for disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is [2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[2H]N[C@H](C)C(=O)N[C@@H](C)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)CC3)C1.[Na+].[Na+].
What is the InChIKey of disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
The InChIKey is RUVIGBCLTBNGHB-WQXLUZGHSA-N. The full InChI is InChI=1S/2C18H25BN3O8.2Na/c2*1-9(20)16(23)21-10(2)17(24)22-7-12(8-22)29-13-4-3-11-5-6-19(27,28)30-15(11)14(13)18(25)26;;/h2*3-4,9-10,12,27-28H,5-8,20H2,1-2H3,(H,21,23)(H,25,26);;/q2*-1;2*+1/t2*9-,10+;;/m11../s1/i/hD2.
What are the key properties of disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)?
disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) has a molecular weight of 892.44 g/mol, XLogP of -8.62, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(9-[1-[(2S)-2-[[(2R)-2-(deuterioamino)propanoyl]amino]propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid) is sourced from PubChem (CID 169053762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).