CID 163868361

C34H51BN6O6S — CID 163868361

IUPAC—
SMILES[B][C@@]1(C(C)OC)CC[C@H](C)CCN[C@@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C34H51BN6O6S/c1-9-27-33(7)29(41(32(44)47-33)18-11-10-17-40-20-26(38-39-40)30-37-16-19-48-30)24(5)36-15-13-21(2)12-14-34(35,25(6)45-8)23(4)28(42)22(3)31(43)46-27/h10-11,16,19-25,27,29,36H,9,12-15,17-18H2,1-8H3/b11-10+/t21-,22+,23-,24-,25?,27+,29+,33+,34-/m0/s1
InChIKeyDUAOCFOLSFFZDU-NRBCXZRVSA-N
MW682.70 g/mol
LogP4.86
Rot. Bonds8

About CID 163868361

CID 163868361 (PubChem CID 163868361) has the molecular formula C34H51BN6O6S and a molecular weight of 682.70 g/mol.

Molecular Properties

Compound NameCID 163868361
PubChem CID163868361
Molecular FormulaC34H51BN6O6S
Molecular Weight682.70 g/mol
Exact Mass682.37
IUPAC Name—
SMILES[B][C@@]1(C(C)OC)CC[C@H](C)CCN[C@@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@@H]1C
InChIInChI=1S/C34H51BN6O6S/c1-9-27-33(7)29(41(32(44)47-33)18-11-10-17-40-20-26(38-39-40)30-37-16-19-48-30)24(5)36-15-13-21(2)12-14-34(35,25(6)45-8)23(4)28(42)22(3)31(43)46-27/h10-11,16,19-25,27,29,36H,9,12-15,17-18H2,1-8H3/b11-10+/t21-,22+,23-,24-,25?,27+,29+,33+,34-/m0/s1
InChIKeyDUAOCFOLSFFZDU-NRBCXZRVSA-N
XLogP4.86
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163868361?
The IUPAC name of CID 163868361 (CID 163868361) is not available.
What is the SMILES notation for CID 163868361?
The canonical SMILES for CID 163868361 is [B][C@@]1(C(C)OC)CC[C@H](C)CCN[C@@H](C)[C@H]2N(C/C=C/Cn3cc(-c4nccs4)nn3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@@H]1C.
What is the InChIKey of CID 163868361?
The InChIKey is DUAOCFOLSFFZDU-NRBCXZRVSA-N. The full InChI is InChI=1S/C34H51BN6O6S/c1-9-27-33(7)29(41(32(44)47-33)18-11-10-17-40-20-26(38-39-40)30-37-16-19-48-30)24(5)36-15-13-21(2)12-14-34(35,25(6)45-8)23(4)28(42)22(3)31(43)46-27/h10-11,16,19-25,27,29,36H,9,12-15,17-18H2,1-8H3/b11-10+/t21-,22+,23-,24-,25?,27+,29+,33+,34-/m0/s1.
What are the key properties of CID 163868361?
CID 163868361 has a molecular weight of 682.70 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163868361 is sourced from PubChem (CID 163868361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).