CID 162763584

C50H61F3N6O8SSi — CID 162763584

IUPAC—

SMILESCCn1c(-c2cccnc2C(OC)C2CS2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCC(C(F)(F)F)O1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2

InChIInChI=1S/C50H61F3N6O8SSi/c1-8-58-36-14-13-29-23-33(36)34(43(58)32-11-9-17-54-41(32)44(65-7)38-25-68-38)24-49(4,5)26-66-48(64)39-12-10-18-59(56-69-39)46(62)35(21-28-19-30(29)22-31(60)20-28)55-45(61)42(27(2)3)57(6)47(63)37-15-16-40(67-37)50(51,52)53/h9,11,13-14,17,19-20,22-23,27,35,37-40,42,44,56,60H,8,10,12,15-16,18,21,24-26H2,1-7H3,(H,55,61)/t35-,37?,38?,39-,40?,42-,44?/m0/s1

InChIKeyKYOMLBYZQGVGOW-VLKYVJNWSA-N

MW991.22 g/mol

LogP7.18

Rot. Bonds10

About CID 162763584

CID 162763584 (PubChem CID 162763584) has the molecular formula C50H61F3N6O8SSi and a molecular weight of 991.22 g/mol.

Molecular Properties

Compound Name	CID 162763584
PubChem CID	162763584
Molecular Formula	C50H61F3N6O8SSi
Molecular Weight	991.22 g/mol
Exact Mass	990.40
IUPAC Name	—
SMILES	CCn1c(-c2cccnc2C(OC)C2CS2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCC(C(F)(F)F)O1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2
InChI	InChI=1S/C50H61F3N6O8SSi/c1-8-58-36-14-13-29-23-33(36)34(43(58)32-11-9-17-54-41(32)44(65-7)38-25-68-38)24-49(4,5)26-66-48(64)39-12-10-18-59(56-69-39)46(62)35(21-28-19-30(29)22-31(60)20-28)55-45(61)42(27(2)3)57(6)47(63)37-15-16-40(67-37)50(51,52)53/h9,11,13-14,17,19-20,22-23,27,35,37-40,42,44,56,60H,8,10,12,15-16,18,21,24-26H2,1-7H3,(H,55,61)/t35-,37?,38?,39-,40?,42-,44?/m0/s1
InChIKey	KYOMLBYZQGVGOW-VLKYVJNWSA-N
XLogP	7.18
TPSA	164.56 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.22
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162763584?

The IUPAC name of CID 162763584 (CID 162763584) is not available.

What is the SMILES notation for CID 162763584?

The canonical SMILES for CID 162763584 is CCn1c(-c2cccnc2C(OC)C2CS2)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCC(C(F)(F)F)O1)C(=O)N1CCC[C@H]([Si]N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of CID 162763584?

The InChIKey is KYOMLBYZQGVGOW-VLKYVJNWSA-N. The full InChI is InChI=1S/C50H61F3N6O8SSi/c1-8-58-36-14-13-29-23-33(36)34(43(58)32-11-9-17-54-41(32)44(65-7)38-25-68-38)24-49(4,5)26-66-48(64)39-12-10-18-59(56-69-39)46(62)35(21-28-19-30(29)22-31(60)20-28)55-45(61)42(27(2)3)57(6)47(63)37-15-16-40(67-37)50(51,52)53/h9,11,13-14,17,19-20,22-23,27,35,37-40,42,44,56,60H,8,10,12,15-16,18,21,24-26H2,1-7H3,(H,55,61)/t35-,37?,38?,39-,40?,42-,44?/m0/s1.

What are the key properties of CID 162763584?

CID 162763584 has a molecular weight of 991.22 g/mol, XLogP of 7.18, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162763584 is sourced from PubChem (CID 162763584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).