CID 165407306

C53H64N6O8SSi — CID 165407306

IUPAC—

SMILESCCn1c(-c2cccnc2C(S)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1c1ccccc1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C53H64N6O8SSi/c1-8-58-42-19-18-34-28-39(42)40(46(58)38-16-12-21-54-44(38)52(68)65-7)29-53(4,5)30-67-51(64)43-17-13-22-59(56-69-43)49(62)41(26-32-24-35(34)27-36(60)25-32)55-48(61)45(31(2)3)57(6)50(63)47-37(20-23-66-47)33-14-10-9-11-15-33/h9-12,14-16,18-19,21,24-25,27-28,31,37,41,43,45,47,52,56,60,68H,8,13,17,20,22-23,26,29-30H2,1-7H3,(H,55,61)/t37-,41+,43+,45+,47-,52?/m1/s1

InChIKeyHBWVFMYBOUWLGU-PNHZUIEVSA-N

MW973.28 g/mol

LogP7.41

Rot. Bonds10

About CID 165407306

CID 165407306 (PubChem CID 165407306) has the molecular formula C53H64N6O8SSi and a molecular weight of 973.28 g/mol.

Molecular Properties

Compound Name	CID 165407306
PubChem CID	165407306
Molecular Formula	C53H64N6O8SSi
Molecular Weight	973.28 g/mol
Exact Mass	972.43
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2C(S)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1c1ccccc1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C53H64N6O8SSi/c1-8-58-42-19-18-34-28-39(42)40(46(58)38-16-12-21-54-44(38)52(68)65-7)29-53(4,5)30-67-51(64)43-17-13-22-59(56-69-43)49(62)41(26-32-24-35(34)27-36(60)25-32)55-48(61)45(31(2)3)57(6)50(63)47-37(20-23-66-47)33-14-10-9-11-15-33/h9-12,14-16,18-19,21,24-25,27-28,31,37,41,43,45,47,52,56,60,68H,8,13,17,20,22-23,26,29-30H2,1-7H3,(H,55,61)/t37-,41+,43+,45+,47-,52?/m1/s1
InChIKey	HBWVFMYBOUWLGU-PNHZUIEVSA-N
XLogP	7.41
TPSA	164.56 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.28
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 165407306?

The IUPAC name of CID 165407306 (CID 165407306) is not available.

What is the SMILES notation for CID 165407306?

The canonical SMILES for CID 165407306 is CCn1c(-c2cccnc2C(S)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1OCC[C@@H]1c1ccccc1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 165407306?

The InChIKey is HBWVFMYBOUWLGU-PNHZUIEVSA-N. The full InChI is InChI=1S/C53H64N6O8SSi/c1-8-58-42-19-18-34-28-39(42)40(46(58)38-16-12-21-54-44(38)52(68)65-7)29-53(4,5)30-67-51(64)43-17-13-22-59(56-69-43)49(62)41(26-32-24-35(34)27-36(60)25-32)55-48(61)45(31(2)3)57(6)50(63)47-37(20-23-66-47)33-14-10-9-11-15-33/h9-12,14-16,18-19,21,24-25,27-28,31,37,41,43,45,47,52,56,60,68H,8,13,17,20,22-23,26,29-30H2,1-7H3,(H,55,61)/t37-,41+,43+,45+,47-,52?/m1/s1.

What are the key properties of CID 165407306?

CID 165407306 has a molecular weight of 973.28 g/mol, XLogP of 7.41, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165407306 is sourced from PubChem (CID 165407306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).