CID 166144718

C49H71N9O5SSi — CID 166144718

IUPAC—

SMILESCCC1C[C@@]2([Si]C2C(=O)N2CCN(C)C[C@@H]2C)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)Cc2c(-c3cc(N4CCN(C)CC4)cnc3[C@H](C)OC)n(CC)c3ccc(cc23)/C(N)=C/S1

InChIInChI=1S/C49H71N9O5SSi/c1-10-35-25-49(44(65-49)45(59)57-22-19-54(8)28-31(57)3)47(61)58-16-12-13-40(52-58)46(60)63-30-48(5,6)26-38-36-23-33(39(50)29-64-35)14-15-41(36)56(11-2)43(38)37-24-34(27-51-42(37)32(4)62-9)55-20-17-53(7)18-21-55/h14-15,23-24,27,29,31-32,35,40,44,52H,10-13,16-22,25-26,28,30,50H2,1-9H3/b39-29-/t31-,32-,35?,40-,44?,49-/m0/s1

InChIKeyBBAQKUMDADBISG-MRPNOZPISA-N

MW926.32 g/mol

LogP5.79

Rot. Bonds7

About CID 166144718

CID 166144718 (PubChem CID 166144718) has the molecular formula C49H71N9O5SSi and a molecular weight of 926.32 g/mol.

Molecular Properties

Compound Name	CID 166144718
PubChem CID	166144718
Molecular Formula	C49H71N9O5SSi
Molecular Weight	926.32 g/mol
Exact Mass	925.51
IUPAC Name	—
SMILES	CCC1C[C@@]2([Si]C2C(=O)N2CCN(C)C[C@@H]2C)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)Cc2c(-c3cc(N4CCN(C)CC4)cnc3[C@H](C)OC)n(CC)c3ccc(cc23)/C(N)=C/S1
InChI	InChI=1S/C49H71N9O5SSi/c1-10-35-25-49(44(65-49)45(59)57-22-19-54(8)28-31(57)3)47(61)58-16-12-13-40(52-58)46(60)63-30-48(5,6)26-38-36-23-33(39(50)29-64-35)14-15-41(36)56(11-2)43(38)37-24-34(27-51-42(37)32(4)62-9)55-20-17-53(7)18-21-55/h14-15,23-24,27,29,31-32,35,40,44,52H,10-13,16-22,25-26,28,30,50H2,1-9H3/b39-29-/t31-,32-,35?,40-,44?,49-/m0/s1
InChIKey	BBAQKUMDADBISG-MRPNOZPISA-N
XLogP	5.79
TPSA	141.74 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	7
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.32
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 166144718?

The IUPAC name of CID 166144718 (CID 166144718) is not available.

What is the SMILES notation for CID 166144718?

The canonical SMILES for CID 166144718 is CCC1C[C@@]2([Si]C2C(=O)N2CCN(C)C[C@@H]2C)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)Cc2c(-c3cc(N4CCN(C)CC4)cnc3[C@H](C)OC)n(CC)c3ccc(cc23)/C(N)=C/S1.

What is the InChIKey of CID 166144718?

The InChIKey is BBAQKUMDADBISG-MRPNOZPISA-N. The full InChI is InChI=1S/C49H71N9O5SSi/c1-10-35-25-49(44(65-49)45(59)57-22-19-54(8)28-31(57)3)47(61)58-16-12-13-40(52-58)46(60)63-30-48(5,6)26-38-36-23-33(39(50)29-64-35)14-15-41(36)56(11-2)43(38)37-24-34(27-51-42(37)32(4)62-9)55-20-17-53(7)18-21-55/h14-15,23-24,27,29,31-32,35,40,44,52H,10-13,16-22,25-26,28,30,50H2,1-9H3/b39-29-/t31-,32-,35?,40-,44?,49-/m0/s1.

What are the key properties of CID 166144718?

CID 166144718 has a molecular weight of 926.32 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166144718 is sourced from PubChem (CID 166144718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).