[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

C59H55N3O11 — CID 58232029

IUPAC[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccc(CCC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H55N3O11/c1-38(63)17-31-56(65)73-51-35-54(72-52(51)37-71-59(41-11-5-4-6-12-41,42-23-27-44(68-2)28-24-42)43-25-29-45(69-3)30-26-43)62-34-33-53(61-58(62)67)60-57(66)40-21-18-39(19-22-40)20-32-55(64)70-36-50-48-15-9-7-13-46(48)47-14-8-10-16-49(47)50/h4-16,18-19,21-30,33-34,50-52,54H,17,20,31-32,35-37H2,1-3H3,(H,60,61,66,67)/t51?,52-,54-/m1/s1
InChIKeySJWLCVSQKITJLT-DZHFEBTCSA-N
MW982.10 g/mol
LogP9.38
Rot. Bonds20

About [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 58232029) has the molecular formula C59H55N3O11 and a molecular weight of 982.10 g/mol. Its IUPAC name is [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
PubChem CID58232029
Molecular FormulaC59H55N3O11
Molecular Weight982.10 g/mol
Exact Mass981.38
IUPAC Name[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccc(CCC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C59H55N3O11/c1-38(63)17-31-56(65)73-51-35-54(72-52(51)37-71-59(41-11-5-4-6-12-41,42-23-27-44(68-2)28-24-42)43-25-29-45(69-3)30-26-43)62-34-33-53(61-58(62)67)60-57(66)40-21-18-39(19-22-40)20-32-55(64)70-36-50-48-15-9-7-13-46(48)47-14-8-10-16-49(47)50/h4-16,18-19,21-30,33-34,50-52,54H,17,20,31-32,35-37H2,1-3H3,(H,60,61,66,67)/t51?,52-,54-/m1/s1
InChIKeySJWLCVSQKITJLT-DZHFEBTCSA-N
XLogP9.38
TPSA170.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.10
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;diiodo(methyl)-λ3-iodane;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;9H-fluoren-9-ylmethyl 3-[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]phenyl]propanoate;methane;hydrochloride
CID 159387537
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[4-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethoxycarbonyloxy]phenyl]-3-oxobutyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[4-(4-hydroxyphenyl)-3-oxobutyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate;2-(diiodomethylamino)-3-(4-hydroxyphenyl)propanal;9H-fluoren-9-ylmethyl N-(2-hydroxyethyl)-N-methylcarbamate;[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]azanide;iodoform;iodomethane;vanadium(2+)
CID 161478952
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)-oxophosphanium
CID 14778847

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (CID 58232029) is [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccc(CCC(=O)OCC5c6ccccc6-c6ccccc65)cc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is SJWLCVSQKITJLT-DZHFEBTCSA-N. The full InChI is InChI=1S/C59H55N3O11/c1-38(63)17-31-56(65)73-51-35-54(72-52(51)37-71-59(41-11-5-4-6-12-41,42-23-27-44(68-2)28-24-42)43-25-29-45(69-3)30-26-43)62-34-33-53(61-58(62)67)60-57(66)40-21-18-39(19-22-40)20-32-55(64)70-36-50-48-15-9-7-13-46(48)47-14-8-10-16-49(47)50/h4-16,18-19,21-30,33-34,50-52,54H,17,20,31-32,35-37H2,1-3H3,(H,60,61,66,67)/t51?,52-,54-/m1/s1.
What are the key properties of [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 982.10 g/mol, XLogP of 9.38, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 58232029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).