benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate

C38H52N4O9Si2 — CID 58922375

IUPACbenzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate
SMILESCc1cn([C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(C(=O)OCc2ccccc2)C4)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C38H52N4O9Si2/c1-24(2)52(25(3)4)47-23-38-22-42(37(45)46-21-29-16-12-10-13-17-29)49-31(32(38)50-53(51-52,26(5)6)27(7)8)35(48-38)41-20-28(9)33(40-36(41)44)39-34(43)30-18-14-11-15-19-30/h10-20,24-27,31-32,35H,21-23H2,1-9H3,(H,39,40,43,44)/t31-,32?,35+,38+/m0/s1
InChIKeyILHKEFYKVBNDEA-KKVYOGPWSA-N
MW765.03 g/mol
LogP6.98
Rot. Bonds9

About benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate

benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate (PubChem CID 58922375) has the molecular formula C38H52N4O9Si2 and a molecular weight of 765.03 g/mol. Its IUPAC name is benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate
PubChem CID58922375
Molecular FormulaC38H52N4O9Si2
Molecular Weight765.03 g/mol
Exact Mass764.33
IUPAC Namebenzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate
SMILESCc1cn([C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(C(=O)OCc2ccccc2)C4)c(=O)nc1NC(=O)c1ccccc1
InChIInChI=1S/C38H52N4O9Si2/c1-24(2)52(25(3)4)47-23-38-22-42(37(45)46-21-29-16-12-10-13-17-29)49-31(32(38)50-53(51-52,26(5)6)27(7)8)35(48-38)41-20-28(9)33(40-36(41)44)39-34(43)30-18-14-11-15-19-30/h10-20,24-27,31-32,35H,21-23H2,1-9H3,(H,39,40,43,44)/t31-,32?,35+,38+/m0/s1
InChIKeyILHKEFYKVBNDEA-KKVYOGPWSA-N
XLogP6.98
TPSA139.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.03
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate?
The IUPAC name of benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate (CID 58922375) is benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate.
What is the SMILES notation for benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate?
The canonical SMILES for benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate is Cc1cn([C@@H]2O[C@]34CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC3[C@@H]2ON(C(=O)OCc2ccccc2)C4)c(=O)nc1NC(=O)c1ccccc1.
What is the InChIKey of benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate?
The InChIKey is ILHKEFYKVBNDEA-KKVYOGPWSA-N. The full InChI is InChI=1S/C38H52N4O9Si2/c1-24(2)52(25(3)4)47-23-38-22-42(37(45)46-21-29-16-12-10-13-17-29)49-31(32(38)50-53(51-52,26(5)6)27(7)8)35(48-38)41-20-28(9)33(40-36(41)44)39-34(43)30-18-14-11-15-19-30/h10-20,24-27,31-32,35H,21-23H2,1-9H3,(H,39,40,43,44)/t31-,32?,35+,38+/m0/s1.
What are the key properties of benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate?
benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate has a molecular weight of 765.03 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S,14R)-14-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecane-11-carboxylate is sourced from PubChem (CID 58922375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).