[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid

C35H49BN4O6 — CID 59320064

IUPAC[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
SMILESO=C1N[C@H](B(O)O)CCCCCCCCC[C@H](NCCCc2ccccc2)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C35H49BN4O6/c41-33-31-22-29(46-35(43)39-23-27-17-11-12-18-28(27)24-39)25-40(31)34(42)30(37-21-13-16-26-14-7-6-8-15-26)19-9-4-2-1-3-5-10-20-32(38-33)36(44)45/h6-8,11-12,14-15,17-18,29-32,37,44-45H,1-5,9-10,13,16,19-25H2,(H,38,41)/t29-,30+,31+,32+/m1/s1
InChIKeyPNHXDTUIKZBZIW-ZLESDFJESA-N
MW632.61 g/mol
LogP3.72
Rot. Bonds7

About [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid

[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (PubChem CID 59320064) has the molecular formula C35H49BN4O6 and a molecular weight of 632.61 g/mol. Its IUPAC name is [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

Molecular Properties

Compound Name[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
PubChem CID59320064
Molecular FormulaC35H49BN4O6
Molecular Weight632.61 g/mol
Exact Mass632.37
IUPAC Name[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
SMILESO=C1N[C@H](B(O)O)CCCCCCCCC[C@H](NCCCc2ccccc2)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C35H49BN4O6/c41-33-31-22-29(46-35(43)39-23-27-17-11-12-18-28(27)24-39)25-40(31)34(42)30(37-21-13-16-26-14-7-6-8-15-26)19-9-4-2-1-3-5-10-20-32(38-33)36(44)45/h6-8,11-12,14-15,17-18,29-32,37,44-45H,1-5,9-10,13,16,19-25H2,(H,38,41)/t29-,30+,31+,32+/m1/s1
InChIKeyPNHXDTUIKZBZIW-ZLESDFJESA-N
XLogP3.72
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.61
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The IUPAC name of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (CID 59320064) is [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.
What is the SMILES notation for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The canonical SMILES for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is O=C1N[C@H](B(O)O)CCCCCCCCC[C@H](NCCCc2ccccc2)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12.
What is the InChIKey of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The InChIKey is PNHXDTUIKZBZIW-ZLESDFJESA-N. The full InChI is InChI=1S/C35H49BN4O6/c41-33-31-22-29(46-35(43)39-23-27-17-11-12-18-28(27)24-39)25-40(31)34(42)30(37-21-13-16-26-14-7-6-8-15-26)19-9-4-2-1-3-5-10-20-32(38-33)36(44)45/h6-8,11-12,14-15,17-18,29-32,37,44-45H,1-5,9-10,13,16,19-25H2,(H,38,41)/t29-,30+,31+,32+/m1/s1.
What are the key properties of [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
[(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid has a molecular weight of 632.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,13R,16S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3-(3-phenylpropylamino)-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is sourced from PubChem (CID 59320064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).