CID 88904760

C36H36B4ClN9O6S — CID 88904760

IUPAC—
SMILES[B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B]
InChIInChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1
InChIKeyTYXIHCCIIMPBEK-POLDFPFKSA-N
MW801.51 g/mol
LogP2.50
Rot. Bonds23

About CID 88904760

CID 88904760 (PubChem CID 88904760) has the molecular formula C36H36B4ClN9O6S and a molecular weight of 801.51 g/mol.

Molecular Properties

Compound NameCID 88904760
PubChem CID88904760
Molecular FormulaC36H36B4ClN9O6S
Molecular Weight801.51 g/mol
Exact Mass801.26
IUPAC Name—
SMILES[B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B]
InChIInChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1
InChIKeyTYXIHCCIIMPBEK-POLDFPFKSA-N
XLogP2.50
TPSA222.47 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.51
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88904760?
The IUPAC name of CID 88904760 (CID 88904760) is not available.
What is the SMILES notation for CID 88904760?
The canonical SMILES for CID 88904760 is [B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B].
What is the InChIKey of CID 88904760?
The InChIKey is TYXIHCCIIMPBEK-POLDFPFKSA-N. The full InChI is InChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1.
What are the key properties of CID 88904760?
CID 88904760 has a molecular weight of 801.51 g/mol, XLogP of 2.50, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88904760 is sourced from PubChem (CID 88904760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).