CID 174282085

C46H59N10O6SSi — CID 174282085

IUPAC—

SMILESCCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C#N)(NC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C46H59N10O6SSi/c1-10-55-35-16-15-28-19-30(35)31(38(55)29-13-11-17-49-39(29)45(6,64)61-9)21-44(4,5)26-62-42(59)32-14-12-18-56(52-32)41(58)33(20-36-50-34(28)22-63-36)51-40(57)37(27(2)3)53(8)43(60)54-24-46(23-47,25-54)48-7/h11,13,15-17,19,22,27,32-33,37,48,52H,10,12,14,18,20-21,24-26H2,1-9H3,(H,51,57)/t32-,33-,37-,45+/m0/s1

InChIKeyGHXDUOKIVVLGKR-FJTVETEWSA-N

MW908.19 g/mol

LogP4.36

Rot. Bonds9

About CID 174282085

CID 174282085 (PubChem CID 174282085) has the molecular formula C46H59N10O6SSi and a molecular weight of 908.19 g/mol.

Molecular Properties

Compound Name	CID 174282085
PubChem CID	174282085
Molecular Formula	C46H59N10O6SSi
Molecular Weight	908.19 g/mol
Exact Mass	907.41
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C#N)(NC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C46H59N10O6SSi/c1-10-55-35-16-15-28-19-30(35)31(38(55)29-13-11-17-49-39(29)45(6,64)61-9)21-44(4,5)26-62-42(59)32-14-12-18-56(52-32)41(58)33(20-36-50-34(28)22-63-36)51-40(57)37(27(2)3)53(8)43(60)54-24-46(23-47,25-54)48-7/h11,13,15-17,19,22,27,32-33,37,48,52H,10,12,14,18,20-21,24-26H2,1-9H3,(H,51,57)/t32-,33-,37-,45+/m0/s1
InChIKey	GHXDUOKIVVLGKR-FJTVETEWSA-N
XLogP	4.36
TPSA	187.05 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.19
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
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 174282085?

The IUPAC name of CID 174282085 (CID 174282085) is not available.

What is the SMILES notation for CID 174282085?

The canonical SMILES for CID 174282085 is CCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(C#N)(NC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 174282085?

The InChIKey is GHXDUOKIVVLGKR-FJTVETEWSA-N. The full InChI is InChI=1S/C46H59N10O6SSi/c1-10-55-35-16-15-28-19-30(35)31(38(55)29-13-11-17-49-39(29)45(6,64)61-9)21-44(4,5)26-62-42(59)32-14-12-18-56(52-32)41(58)33(20-36-50-34(28)22-63-36)51-40(57)37(27(2)3)53(8)43(60)54-24-46(23-47,25-54)48-7/h11,13,15-17,19,22,27,32-33,37,48,52H,10,12,14,18,20-21,24-26H2,1-9H3,(H,51,57)/t32-,33-,37-,45+/m0/s1.

What are the key properties of CID 174282085?

CID 174282085 has a molecular weight of 908.19 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174282085 is sourced from PubChem (CID 174282085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).