CID 174282901

C47H66N9O6SSi — CID 174282901

IUPAC—
SMILESCCN(C)CC1CCN1C(=O)N(C)[C@H](C(=O)N[Si]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C
InChIInChI=1S/C47H66N9O6SSi/c1-11-52(8)25-32-19-22-55(32)45(59)53(9)41(29(3)4)43(57)51-64-27-39-49-37(26-63-39)31-17-18-38-34(23-31)35(42(54(38)12-2)33-15-13-20-48-40(33)30(5)61-10)24-47(6,7)28-62-44(58)36-16-14-21-56(50-36)46(64)60/h13,15,17-18,20,23,26,29-30,32,36,41,50H,11-12,14,16,19,21-22,24-25,27-28H2,1-10H3,(H,51,57)/t30-,32?,36-,41-/m0/s1
InChIKeyTVQAVALMZHHGIM-KOBLBZENSA-N
MW913.25 g/mol
LogP6.64
Rot. Bonds11

About CID 174282901

CID 174282901 (PubChem CID 174282901) has the molecular formula C47H66N9O6SSi and a molecular weight of 913.25 g/mol.

Molecular Properties

Compound NameCID 174282901
PubChem CID174282901
Molecular FormulaC47H66N9O6SSi
Molecular Weight913.25 g/mol
Exact Mass912.46
IUPAC Name—
SMILESCCN(C)CC1CCN1C(=O)N(C)[C@H](C(=O)N[Si]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C
InChIInChI=1S/C47H66N9O6SSi/c1-11-52(8)25-32-19-22-55(32)45(59)53(9)41(29(3)4)43(57)51-64-27-39-49-37(26-63-39)31-17-18-38-34(23-31)35(42(54(38)12-2)33-15-13-20-48-40(33)30(5)61-10)24-47(6,7)28-62-44(58)36-16-14-21-56(50-36)46(64)60/h13,15,17-18,20,23,26,29-30,32,36,41,50H,11-12,14,16,19,21-22,24-25,27-28H2,1-10H3,(H,51,57)/t30-,32?,36-,41-/m0/s1
InChIKeyTVQAVALMZHHGIM-KOBLBZENSA-N
XLogP6.64
TPSA154.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.25
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 174282901?
The IUPAC name of CID 174282901 (CID 174282901) is not available.
What is the SMILES notation for CID 174282901?
The canonical SMILES for CID 174282901 is CCN(C)CC1CCN1C(=O)N(C)[C@H](C(=O)N[Si]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.
What is the InChIKey of CID 174282901?
The InChIKey is TVQAVALMZHHGIM-KOBLBZENSA-N. The full InChI is InChI=1S/C47H66N9O6SSi/c1-11-52(8)25-32-19-22-55(32)45(59)53(9)41(29(3)4)43(57)51-64-27-39-49-37(26-63-39)31-17-18-38-34(23-31)35(42(54(38)12-2)33-15-13-20-48-40(33)30(5)61-10)24-47(6,7)28-62-44(58)36-16-14-21-56(50-36)46(64)60/h13,15,17-18,20,23,26,29-30,32,36,41,50H,11-12,14,16,19,21-22,24-25,27-28H2,1-10H3,(H,51,57)/t30-,32?,36-,41-/m0/s1.
What are the key properties of CID 174282901?
CID 174282901 has a molecular weight of 913.25 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174282901 is sourced from PubChem (CID 174282901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).