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

C33H44BClN4O6 — CID 25152633

IUPAC[(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
SMILESO=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccccc2Cl)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C33H44BClN4O6/c35-27-15-11-10-12-23(27)19-36-28-16-6-4-2-1-3-5-7-17-30(34(43)44)37-31(40)29-18-26(22-39(29)32(28)41)45-33(42)38-20-24-13-8-9-14-25(24)21-38/h8-15,26,28-30,36,43-44H,1-7,16-22H2,(H,37,40)/t26-,28?,29+,30-/m1/s1
InChIKeyZJSSDAUXBMMPGQ-SVEQRZPNSA-N
MW639.00 g/mol
LogP3.94
Rot. Bonds5

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

[(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (PubChem CID 25152633) has the molecular formula C33H44BClN4O6 and a molecular weight of 639.00 g/mol. Its IUPAC name is [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.

Molecular Properties

Compound Name[(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
PubChem CID25152633
Molecular FormulaC33H44BClN4O6
Molecular Weight639.00 g/mol
Exact Mass638.30
IUPAC Name[(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid
SMILESO=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccccc2Cl)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12
InChIInChI=1S/C33H44BClN4O6/c35-27-15-11-10-12-23(27)19-36-28-16-6-4-2-1-3-5-7-17-30(34(43)44)37-31(40)29-18-26(22-39(29)32(28)41)45-33(42)38-20-24-13-8-9-14-25(24)21-38/h8-15,26,28-30,36,43-44H,1-7,16-22H2,(H,37,40)/t26-,28?,29+,30-/m1/s1
InChIKeyZJSSDAUXBMMPGQ-SVEQRZPNSA-N
XLogP3.94
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.00
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-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 [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The IUPAC name of [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid (CID 25152633) is [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid.
What is the SMILES notation for [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The canonical SMILES for [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is O=C1N[C@@H](B(O)O)CCCCCCCCCC(NCc2ccccc2Cl)C(=O)N2C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@@H]12.
What is the InChIKey of [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
The InChIKey is ZJSSDAUXBMMPGQ-SVEQRZPNSA-N. The full InChI is InChI=1S/C33H44BClN4O6/c35-27-15-11-10-12-23(27)19-36-28-16-6-4-2-1-3-5-7-17-30(34(43)44)37-31(40)29-18-26(22-39(29)32(28)41)45-33(42)38-20-24-13-8-9-14-25(24)21-38/h8-15,26,28-30,36,43-44H,1-7,16-22H2,(H,37,40)/t26-,28?,29+,30-/m1/s1.
What are the key properties of [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid?
[(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid has a molecular weight of 639.00 g/mol, XLogP of 3.94, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,16S,18R)-3-[(2-chlorophenyl)methylamino]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadecan-13-yl]boronic acid is sourced from PubChem (CID 25152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).