CID 140847982

C32H50BN7O6S — CID 140847982

IUPAC—
SMILES[B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cnc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C32H50BN7O6S/c1-9-24-32(7)27(40(30(43)46-32)13-11-10-12-39-17-22(37-38-39)23-16-36-29(34)47-23)21(5)35-15-18(2)14-31(6,44-8)26(33)19(3)25(41)20(4)28(42)45-24/h16-21,24,26-27,35H,9-15H2,1-8H3,(H2,34,36)/t18-,19+,20-,21-,24-,26-,27-,31-,32-/m1/s1
InChIKeyVPKYJLFTTBSLSJ-DISMCFAJSA-N
MW671.67 g/mol
LogP3.89
Rot. Bonds8

About CID 140847982

CID 140847982 (PubChem CID 140847982) has the molecular formula C32H50BN7O6S and a molecular weight of 671.67 g/mol.

Molecular Properties

Compound NameCID 140847982
PubChem CID140847982
Molecular FormulaC32H50BN7O6S
Molecular Weight671.67 g/mol
Exact Mass671.36
IUPAC Name—
SMILES[B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cnc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C32H50BN7O6S/c1-9-24-32(7)27(40(30(43)46-32)13-11-10-12-39-17-22(37-38-39)23-16-36-29(34)47-23)21(5)35-15-18(2)14-31(6,44-8)26(33)19(3)25(41)20(4)28(42)45-24/h16-21,24,26-27,35H,9-15H2,1-8H3,(H2,34,36)/t18-,19+,20-,21-,24-,26-,27-,31-,32-/m1/s1
InChIKeyVPKYJLFTTBSLSJ-DISMCFAJSA-N
XLogP3.89
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140847982?
The IUPAC name of CID 140847982 (CID 140847982) is not available.
What is the SMILES notation for CID 140847982?
The canonical SMILES for CID 140847982 is [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cnc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.
What is the InChIKey of CID 140847982?
The InChIKey is VPKYJLFTTBSLSJ-DISMCFAJSA-N. The full InChI is InChI=1S/C32H50BN7O6S/c1-9-24-32(7)27(40(30(43)46-32)13-11-10-12-39-17-22(37-38-39)23-16-36-29(34)47-23)21(5)35-15-18(2)14-31(6,44-8)26(33)19(3)25(41)20(4)28(42)45-24/h16-21,24,26-27,35H,9-15H2,1-8H3,(H2,34,36)/t18-,19+,20-,21-,24-,26-,27-,31-,32-/m1/s1.
What are the key properties of CID 140847982?
CID 140847982 has a molecular weight of 671.67 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140847982 is sourced from PubChem (CID 140847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).