CID 87412552

C19H28BN3O3S2 — CID 87412552

IUPAC—
SMILES[B]N1CCC(c2ncc(C3S[C@@H](CC(=O)O)C(=O)N3CCC(C)(C)C)s2)CC1
InChIInChI=1S/C19H28BN3O3S2/c1-19(2,3)6-9-23-17(26)13(10-15(24)25)28-18(23)14-11-21-16(27-14)12-4-7-22(20)8-5-12/h11-13,18H,4-10H2,1-3H3,(H,24,25)/t13-,18?/m0/s1
InChIKeyGCZJYBYWPGAISJ-FVRDMJKUSA-N
MW421.40 g/mol
LogP3.26
Rot. Bonds6

About CID 87412552

CID 87412552 (PubChem CID 87412552) has the molecular formula C19H28BN3O3S2 and a molecular weight of 421.40 g/mol.

Molecular Properties

Compound NameCID 87412552
PubChem CID87412552
Molecular FormulaC19H28BN3O3S2
Molecular Weight421.40 g/mol
Exact Mass421.17
IUPAC Name—
SMILES[B]N1CCC(c2ncc(C3S[C@@H](CC(=O)O)C(=O)N3CCC(C)(C)C)s2)CC1
InChIInChI=1S/C19H28BN3O3S2/c1-19(2,3)6-9-23-17(26)13(10-15(24)25)28-18(23)14-11-21-16(27-14)12-4-7-22(20)8-5-12/h11-13,18H,4-10H2,1-3H3,(H,24,25)/t13-,18?/m0/s1
InChIKeyGCZJYBYWPGAISJ-FVRDMJKUSA-N
XLogP3.26
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87412552?
The IUPAC name of CID 87412552 (CID 87412552) is not available.
What is the SMILES notation for CID 87412552?
The canonical SMILES for CID 87412552 is [B]N1CCC(c2ncc(C3S[C@@H](CC(=O)O)C(=O)N3CCC(C)(C)C)s2)CC1.
What is the InChIKey of CID 87412552?
The InChIKey is GCZJYBYWPGAISJ-FVRDMJKUSA-N. The full InChI is InChI=1S/C19H28BN3O3S2/c1-19(2,3)6-9-23-17(26)13(10-15(24)25)28-18(23)14-11-21-16(27-14)12-4-7-22(20)8-5-12/h11-13,18H,4-10H2,1-3H3,(H,24,25)/t13-,18?/m0/s1.
What are the key properties of CID 87412552?
CID 87412552 has a molecular weight of 421.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87412552 is sourced from PubChem (CID 87412552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).