CID 89307805

C52H53BN6O12S — CID 89307805

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](CCc3ccccc3)NC2=O)cc1
InChIInChI=1S/C52H53BN6O12S/c1-30(60)70-44-45(71-31(2)61)51(67)58-42(29-38-14-9-25-72-38)49(65)57-40(26-34-15-20-36(53)21-16-34)47(63)55-39(24-19-32-10-5-3-6-11-32)46(62)56-41(27-35-17-22-37(23-18-35)54-50(44)66)48(64)59-43(52(68)69)28-33-12-7-4-8-13-33/h3-18,20-23,25,39-45H,19,24,26-29H2,1-2H3,(H,54,66)(H,55,63)(H,56,62)(H,57,65)(H,58,67)(H,59,64)(H,68,69)/t39-,40+,41+,42-,43-,44+,45+/m0/s1
InChIKeyNQQHGRNLOLEYES-DFEJPGNSSA-N
MW996.90 g/mol
LogP1.77
Rot. Bonds14

About CID 89307805

CID 89307805 (PubChem CID 89307805) has the molecular formula C52H53BN6O12S and a molecular weight of 996.90 g/mol.

Molecular Properties

Compound NameCID 89307805
PubChem CID89307805
Molecular FormulaC52H53BN6O12S
Molecular Weight996.90 g/mol
Exact Mass996.35
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](CCc3ccccc3)NC2=O)cc1
InChIInChI=1S/C52H53BN6O12S/c1-30(60)70-44-45(71-31(2)61)51(67)58-42(29-38-14-9-25-72-38)49(65)57-40(26-34-15-20-36(53)21-16-34)47(63)55-39(24-19-32-10-5-3-6-11-32)46(62)56-41(27-35-17-22-37(23-18-35)54-50(44)66)48(64)59-43(52(68)69)28-33-12-7-4-8-13-33/h3-18,20-23,25,39-45H,19,24,26-29H2,1-2H3,(H,54,66)(H,55,63)(H,56,62)(H,57,65)(H,58,67)(H,59,64)(H,68,69)/t39-,40+,41+,42-,43-,44+,45+/m0/s1
InChIKeyNQQHGRNLOLEYES-DFEJPGNSSA-N
XLogP1.77
TPSA264.50 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.90
LogP ≤ 51.77
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 89307805?
The IUPAC name of CID 89307805 (CID 89307805) is not available.
What is the SMILES notation for CID 89307805?
The canonical SMILES for CID 89307805 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](CCc3ccccc3)NC2=O)cc1.
What is the InChIKey of CID 89307805?
The InChIKey is NQQHGRNLOLEYES-DFEJPGNSSA-N. The full InChI is InChI=1S/C52H53BN6O12S/c1-30(60)70-44-45(71-31(2)61)51(67)58-42(29-38-14-9-25-72-38)49(65)57-40(26-34-15-20-36(53)21-16-34)47(63)55-39(24-19-32-10-5-3-6-11-32)46(62)56-41(27-35-17-22-37(23-18-35)54-50(44)66)48(64)59-43(52(68)69)28-33-12-7-4-8-13-33/h3-18,20-23,25,39-45H,19,24,26-29H2,1-2H3,(H,54,66)(H,55,63)(H,56,62)(H,57,65)(H,58,67)(H,59,64)(H,68,69)/t39-,40+,41+,42-,43-,44+,45+/m0/s1.
What are the key properties of CID 89307805?
CID 89307805 has a molecular weight of 996.90 g/mol, XLogP of 1.77, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89307805 is sourced from PubChem (CID 89307805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).