2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate

C34H48I2N6O8Si — CID 71813386

IUPAC2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H48I2N6O8Si/c1-8-41(12-11-37-32(44)27-17-38-26-15-23(35)9-10-25(26)39-27)13-14-47-34(46)50-28-16-30(42-18-24(36)31(43)40-33(42)45)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,44)(H,40,43,45)/t28-,29+,30+/m0/s1
InChIKeyXBXARESKOUKWOL-FRXPANAUSA-N
MW950.69 g/mol
LogP5.44
Rot. Bonds16

About 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate

2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate (PubChem CID 71813386) has the molecular formula C34H48I2N6O8Si and a molecular weight of 950.69 g/mol. Its IUPAC name is 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate.

Molecular Properties

Compound Name2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate
PubChem CID71813386
Molecular FormulaC34H48I2N6O8Si
Molecular Weight950.69 g/mol
Exact Mass950.14
IUPAC Name2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate
SMILESCCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H48I2N6O8Si/c1-8-41(12-11-37-32(44)27-17-38-26-15-23(35)9-10-25(26)39-27)13-14-47-34(46)50-28-16-30(42-18-24(36)31(43)40-33(42)45)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,44)(H,40,43,45)/t28-,29+,30+/m0/s1
InChIKeyXBXARESKOUKWOL-FRXPANAUSA-N
XLogP5.44
TPSA166.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate?
The IUPAC name of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate (CID 71813386) is 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate.
What is the SMILES notation for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate?
The canonical SMILES for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate is CCN(CCNC(=O)c1cnc2cc(I)ccc2n1)CCOC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate?
The InChIKey is XBXARESKOUKWOL-FRXPANAUSA-N. The full InChI is InChI=1S/C34H48I2N6O8Si/c1-8-41(12-11-37-32(44)27-17-38-26-15-23(35)9-10-25(26)39-27)13-14-47-34(46)50-28-16-30(42-18-24(36)31(43)40-33(42)45)49-29(28)19-48-51(20(2)3,21(4)5)22(6)7/h9-10,15,17-18,20-22,28-30H,8,11-14,16,19H2,1-7H3,(H,37,44)(H,40,43,45)/t28-,29+,30+/m0/s1.
What are the key properties of 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate?
2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate has a molecular weight of 950.69 g/mol, XLogP of 5.44, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[(6-iodoquinoxaline-2-carbonyl)amino]ethyl]amino]ethyl [(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] carbonate is sourced from PubChem (CID 71813386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).