CID 89126603

C21H38BN4O6PSi — CID 89126603

IUPAC—
SMILES[B]NPOC(=O)C1=C(CN(C)CCNC(=O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H38BN4O6PSi/c1-7-34(8-2,9-3)32-14(5)16-17-13(4)15(12-25(6)11-10-23-21(29)30)18(26(17)19(16)27)20(28)31-33-24-22/h13-14,16-17,23-24,33H,7-12H2,1-6H3,(H,29,30)/t13-,14+,16+,17+/m0/s1
InChIKeyPVAQLSGMIFQIMX-XOSAIJSUSA-N
MW512.43 g/mol
LogP2.05
Rot. Bonds14

About CID 89126603

CID 89126603 (PubChem CID 89126603) has the molecular formula C21H38BN4O6PSi and a molecular weight of 512.43 g/mol.

Molecular Properties

Compound NameCID 89126603
PubChem CID89126603
Molecular FormulaC21H38BN4O6PSi
Molecular Weight512.43 g/mol
Exact Mass512.24
IUPAC Name—
SMILES[B]NPOC(=O)C1=C(CN(C)CCNC(=O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12
InChIInChI=1S/C21H38BN4O6PSi/c1-7-34(8-2,9-3)32-14(5)16-17-13(4)15(12-25(6)11-10-23-21(29)30)18(26(17)19(16)27)20(28)31-33-24-22/h13-14,16-17,23-24,33H,7-12H2,1-6H3,(H,29,30)/t13-,14+,16+,17+/m0/s1
InChIKeyPVAQLSGMIFQIMX-XOSAIJSUSA-N
XLogP2.05
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 88875437
CID 88875437
CID 89126635
CID 89126635
(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
CID 88877816
CID 88877816
(4S,6S)-3-[[2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 142494053
(4S,5R,6S)-3-[[2-[(3,4-dihydroxy-2-methylbenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146619494
phosphanyl (4S,5R,6S)-3-[[(2-amino-2-oxoethyl)-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70910653
(5R,6S)-3-[[2-[(3,4-dihydroxybenzoyl)amino]ethyl-methylamino]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 163504994
methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59942619
(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
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-3-[[methyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59215750

Frequently Asked Questions

What is the IUPAC name of CID 89126603?
The IUPAC name of CID 89126603 (CID 89126603) is not available.
What is the SMILES notation for CID 89126603?
The canonical SMILES for CID 89126603 is [B]NPOC(=O)C1=C(CN(C)CCNC(=O)O)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N12.
What is the InChIKey of CID 89126603?
The InChIKey is PVAQLSGMIFQIMX-XOSAIJSUSA-N. The full InChI is InChI=1S/C21H38BN4O6PSi/c1-7-34(8-2,9-3)32-14(5)16-17-13(4)15(12-25(6)11-10-23-21(29)30)18(26(17)19(16)27)20(28)31-33-24-22/h13-14,16-17,23-24,33H,7-12H2,1-6H3,(H,29,30)/t13-,14+,16+,17+/m0/s1.
What are the key properties of CID 89126603?
CID 89126603 has a molecular weight of 512.43 g/mol, XLogP of 2.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89126603 is sourced from PubChem (CID 89126603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).