CID 59906828

C37H65N8O14S2Si2 — CID 59906828

IUPAC—
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC([NH])=O
InChIInChI=1S/C37H65N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,38,46H,8-10,12-14,16-27H2,1-5H3,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T
InChIKeyLGUUQQKGFARJTI-RVEAUIRUSA-N
MW968.28 g/mol
LogP0.33
Rot. Bonds38

About CID 59906828

CID 59906828 (PubChem CID 59906828) has the molecular formula C37H65N8O14S2Si2 and a molecular weight of 968.28 g/mol.

Molecular Properties

Compound NameCID 59906828
PubChem CID59906828
Molecular FormulaC37H65N8O14S2Si2
Molecular Weight968.28 g/mol
Exact Mass967.37
IUPAC Name—
SMILES[3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC([NH])=O
InChIInChI=1S/C37H65N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,38,46H,8-10,12-14,16-27H2,1-5H3,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T
InChIKeyLGUUQQKGFARJTI-RVEAUIRUSA-N
XLogP0.33
TPSA303.97 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.28
LogP ≤ 50.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59906828?
The IUPAC name of CID 59906828 (CID 59906828) is not available.
What is the SMILES notation for CID 59906828?
The canonical SMILES for CID 59906828 is [3H]OCC(NC(=O)CC[Si](C)(C)OCCO[Si](C)(C)CCC(=O)NC(COCOC)C(=O)NOCCNC(=O)CCSSc1ccccn1)C(=O)NOCCNC(=O)CCCC([NH])=O.
What is the InChIKey of CID 59906828?
The InChIKey is LGUUQQKGFARJTI-RVEAUIRUSA-N. The full InChI is InChI=1S/C37H65N8O14S2Si2/c1-54-27-55-26-29(37(53)45-57-19-17-40-32(49)12-22-60-61-35-11-6-7-15-41-35)43-34(51)14-24-63(4,5)59-21-20-58-62(2,3)23-13-33(50)42-28(25-46)36(52)44-56-18-16-39-31(48)10-8-9-30(38)47/h6-7,11,15,28-29,38,46H,8-10,12-14,16-27H2,1-5H3,(H,39,48)(H,40,49)(H,42,50)(H,43,51)(H,44,52)(H,45,53)/i46T.
What are the key properties of CID 59906828?
CID 59906828 has a molecular weight of 968.28 g/mol, XLogP of 0.33, 38 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59906828 is sourced from PubChem (CID 59906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).