CID 88875437

C21H37B2N5O6P2Si — CID 88875437

IUPAC—
SMILES[B]NPOC(=O)C1=C(CN2CC(NC3OP(N[B])O3)C2)[C@H](C)[C@@H]2C([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H37B2N5O6P2Si/c1-6-37(7-2,8-3)34-13(5)16-17-12(4)15(18(28(17)19(16)29)20(30)31-35-25-22)11-27-9-14(10-27)24-21-32-36(26-23)33-21/h12-14,16-17,21,24-26,35H,6-11H2,1-5H3/t12-,13+,16?,17+,21?,36?/m0/s1
InChIKeyHGDLBUNVDDDHMU-AZDYVRMJSA-N
MW567.21 g/mol
LogP1.36
Rot. Bonds14

About CID 88875437

CID 88875437 (PubChem CID 88875437) has the molecular formula C21H37B2N5O6P2Si and a molecular weight of 567.21 g/mol.

Molecular Properties

Compound NameCID 88875437
PubChem CID88875437
Molecular FormulaC21H37B2N5O6P2Si
Molecular Weight567.21 g/mol
Exact Mass567.22
IUPAC Name—
SMILES[B]NPOC(=O)C1=C(CN2CC(NC3OP(N[B])O3)C2)[C@H](C)[C@@H]2C([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H37B2N5O6P2Si/c1-6-37(7-2,8-3)34-13(5)16-17-12(4)15(18(28(17)19(16)29)20(30)31-35-25-22)11-27-9-14(10-27)24-21-32-36(26-23)33-21/h12-14,16-17,21,24-26,35H,6-11H2,1-5H3/t12-,13+,16?,17+,21?,36?/m0/s1
InChIKeyHGDLBUNVDDDHMU-AZDYVRMJSA-N
XLogP1.36
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.21
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 89126633
CID 89126633
CID 89126603
CID 89126603
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-3-[[(3S)-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611167
(4-nitrobenzoyl) (4S,5R,6S)-3-[[(3R,4R)-3-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]-4-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140611145
CID 88877816
CID 88877816
(4-nitrobenzoyl) (4S,5R,6S)-4-methyl-7-oxo-3-[[(2S)-2-(sulfamoylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501631
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434513
(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118473739
(4-nitrobenzoyl) (4S,5R,6S)-3-[[2-[bis[(4-nitrobenzoyl)oxycarbonylamino]methylideneamino]ethyl-methylamino]methyl]-4-methyl-7-oxo-6-[(1R)-1-triethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140501638
methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59942619

Frequently Asked Questions

What is the IUPAC name of CID 88875437?
The IUPAC name of CID 88875437 (CID 88875437) is not available.
What is the SMILES notation for CID 88875437?
The canonical SMILES for CID 88875437 is [B]NPOC(=O)C1=C(CN2CC(NC3OP(N[B])O3)C2)[C@H](C)[C@@H]2C([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12.
What is the InChIKey of CID 88875437?
The InChIKey is HGDLBUNVDDDHMU-AZDYVRMJSA-N. The full InChI is InChI=1S/C21H37B2N5O6P2Si/c1-6-37(7-2,8-3)34-13(5)16-17-12(4)15(18(28(17)19(16)29)20(30)31-35-25-22)11-27-9-14(10-27)24-21-32-36(26-23)33-21/h12-14,16-17,21,24-26,35H,6-11H2,1-5H3/t12-,13+,16?,17+,21?,36?/m0/s1.
What are the key properties of CID 88875437?
CID 88875437 has a molecular weight of 567.21 g/mol, XLogP of 1.36, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88875437 is sourced from PubChem (CID 88875437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).