CID 174282988

C48H66N9O6SSi — CID 174282988

IUPAC—

SMILESCCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H]1CN(C)C)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C48H66N9O6SSi/c1-11-55-38-18-17-31-23-34(38)35(42(55)33-16-12-20-49-40(33)30(4)62-10)25-47(5,6)28-63-45(60)48(65)19-14-22-57(52-48)44(59)36(24-39-50-37(31)27-64-39)51-43(58)41(29(2)3)54(9)46(61)56-21-13-15-32(56)26-53(7)8/h12,16-18,20,23,27,29-30,32,36,41,52H,11,13-15,19,21-22,24-26,28H2,1-10H3,(H,51,58)/t30-,32-,36-,41-,48-/m0/s1

InChIKeyOOGNFNDACSKNQB-JTKXYXDYSA-N

MW925.27 g/mol

LogP5.80

Rot. Bonds10

About CID 174282988

CID 174282988 (PubChem CID 174282988) has the molecular formula C48H66N9O6SSi and a molecular weight of 925.27 g/mol.

Molecular Properties

Compound Name	CID 174282988
PubChem CID	174282988
Molecular Formula	C48H66N9O6SSi
Molecular Weight	925.27 g/mol
Exact Mass	924.46
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H]1CN(C)C)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C48H66N9O6SSi/c1-11-55-38-18-17-31-23-34(38)35(42(55)33-16-12-20-49-40(33)30(4)62-10)25-47(5,6)28-63-45(60)48(65)19-14-22-57(52-48)44(59)36(24-39-50-37(31)27-64-39)51-43(58)41(29(2)3)54(9)46(61)56-21-13-15-32(56)26-53(7)8/h12,16-18,20,23,27,29-30,32,36,41,52H,11,13-15,19,21-22,24-26,28H2,1-10H3,(H,51,58)/t30-,32-,36-,41-,48-/m0/s1
InChIKey	OOGNFNDACSKNQB-JTKXYXDYSA-N
XLogP	5.80
TPSA	154.47 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.27
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174282988?

The IUPAC name of CID 174282988 (CID 174282988) is not available.

What is the SMILES notation for CID 174282988?

The canonical SMILES for CID 174282988 is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H]1CN(C)C)C(=O)N1CCC[C@@]([Si])(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 174282988?

The InChIKey is OOGNFNDACSKNQB-JTKXYXDYSA-N. The full InChI is InChI=1S/C48H66N9O6SSi/c1-11-55-38-18-17-31-23-34(38)35(42(55)33-16-12-20-49-40(33)30(4)62-10)25-47(5,6)28-63-45(60)48(65)19-14-22-57(52-48)44(59)36(24-39-50-37(31)27-64-39)51-43(58)41(29(2)3)54(9)46(61)56-21-13-15-32(56)26-53(7)8/h12,16-18,20,23,27,29-30,32,36,41,52H,11,13-15,19,21-22,24-26,28H2,1-10H3,(H,51,58)/t30-,32-,36-,41-,48-/m0/s1.

What are the key properties of CID 174282988?

CID 174282988 has a molecular weight of 925.27 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174282988 is sourced from PubChem (CID 174282988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).