1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea

C27H29N3O5 — CID 71693505

IUPAC1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2CO)cc1
InChIInChI=1S/C27H29N3O5/c1-34-23-13-7-20(8-14-23)16-30-24(17-31)26(35-18-25(30)32)21-9-11-22(12-10-21)29-27(33)28-15-19-5-3-2-4-6-19/h2-14,24,26,31H,15-18H2,1H3,(H2,28,29,33)/t24-,26-/m1/s1
InChIKeyHLYSNYZOMDYFIP-AOYPEHQESA-N
MW475.55 g/mol
LogP3.48
Rot. Bonds8

About 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea

1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea (PubChem CID 71693505) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
PubChem CID71693505
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2CO)cc1
InChIInChI=1S/C27H29N3O5/c1-34-23-13-7-20(8-14-23)16-30-24(17-31)26(35-18-25(30)32)21-9-11-22(12-10-21)29-27(33)28-15-19-5-3-2-4-6-19/h2-14,24,26,31H,15-18H2,1H3,(H2,28,29,33)/t24-,26-/m1/s1
InChIKeyHLYSNYZOMDYFIP-AOYPEHQESA-N
XLogP3.48
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea (CID 71693505) is 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea is COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)NCc4ccccc4)cc3)[C@H]2CO)cc1.
What is the InChIKey of 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
The InChIKey is HLYSNYZOMDYFIP-AOYPEHQESA-N. The full InChI is InChI=1S/C27H29N3O5/c1-34-23-13-7-20(8-14-23)16-30-24(17-31)26(35-18-25(30)32)21-9-11-22(12-10-21)29-27(33)28-15-19-5-3-2-4-6-19/h2-14,24,26,31H,15-18H2,1H3,(H2,28,29,33)/t24-,26-/m1/s1.
What are the key properties of 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea?
1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea has a molecular weight of 475.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]urea is sourced from PubChem (CID 71693505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).