CID 89307786

C51H51BN6O12S — CID 89307786

IUPAC—
SMILES[B]c1ccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc3ccc(cc3)C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C51H51BN6O12S/c1-29(59)69-43-44(70-30(2)60)50(66)57-41(28-37-14-9-23-71-37)48(64)56-39(25-33-15-19-35(52)20-16-33)46(62)54-38(24-31-10-5-3-6-11-31)45(61)55-40(26-34-17-21-36(22-18-34)53-49(43)65)47(63)58-42(51(67)68)27-32-12-7-4-8-13-32/h3-23,38-44H,24-28H2,1-2H3,(H,53,65)(H,54,62)(H,55,61)(H,56,64)(H,57,66)(H,58,63)(H,67,68)/t38-,39+,40+,41-,42-,43+,44+/m0/s1
InChIKeyFMHCUKVPPJURJR-RBGSVQRDSA-N
MW982.88 g/mol
LogP1.38
Rot. Bonds13

About CID 89307786

CID 89307786 (PubChem CID 89307786) has the molecular formula C51H51BN6O12S and a molecular weight of 982.88 g/mol.

Molecular Properties

Compound NameCID 89307786
PubChem CID89307786
Molecular FormulaC51H51BN6O12S
Molecular Weight982.88 g/mol
Exact Mass982.34
IUPAC Name—
SMILES[B]c1ccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc3ccc(cc3)C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C51H51BN6O12S/c1-29(59)69-43-44(70-30(2)60)50(66)57-41(28-37-14-9-23-71-37)48(64)56-39(25-33-15-19-35(52)20-16-33)46(62)54-38(24-31-10-5-3-6-11-31)45(61)55-40(26-34-17-21-36(22-18-34)53-49(43)65)47(63)58-42(51(67)68)27-32-12-7-4-8-13-32/h3-23,38-44H,24-28H2,1-2H3,(H,53,65)(H,54,62)(H,55,61)(H,56,64)(H,57,66)(H,58,63)(H,67,68)/t38-,39+,40+,41-,42-,43+,44+/m0/s1
InChIKeyFMHCUKVPPJURJR-RBGSVQRDSA-N
XLogP1.38
TPSA264.50 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.88
LogP ≤ 51.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89307786?
The IUPAC name of CID 89307786 (CID 89307786) is not available.
What is the SMILES notation for CID 89307786?
The canonical SMILES for CID 89307786 is [B]c1ccc(C[C@H]2NC(=O)[C@H](Cc3cccs3)NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)Nc3ccc(cc3)C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1.
What is the InChIKey of CID 89307786?
The InChIKey is FMHCUKVPPJURJR-RBGSVQRDSA-N. The full InChI is InChI=1S/C51H51BN6O12S/c1-29(59)69-43-44(70-30(2)60)50(66)57-41(28-37-14-9-23-71-37)48(64)56-39(25-33-15-19-35(52)20-16-33)46(62)54-38(24-31-10-5-3-6-11-31)45(61)55-40(26-34-17-21-36(22-18-34)53-49(43)65)47(63)58-42(51(67)68)27-32-12-7-4-8-13-32/h3-23,38-44H,24-28H2,1-2H3,(H,53,65)(H,54,62)(H,55,61)(H,56,64)(H,57,66)(H,58,63)(H,67,68)/t38-,39+,40+,41-,42-,43+,44+/m0/s1.
What are the key properties of CID 89307786?
CID 89307786 has a molecular weight of 982.88 g/mol, XLogP of 1.38, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89307786 is sourced from PubChem (CID 89307786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).