1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C37H44N4O4 — CID 6684159

IUPAC1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)c2)c1
InChIInChI=1S/C37H44N4O4/c1-4-38-37(43)40-23-28-9-7-10-30(21-28)31-11-8-12-32(22-31)36-44-34(24-41(3)20-18-33-13-5-6-19-39-33)26(2)35(45-36)29-16-14-27(25-42)15-17-29/h5-17,19,21-22,26,34-36,42H,4,18,20,23-25H2,1-3H3,(H2,38,40,43)/t26-,34+,35?,36+/m0/s1
InChIKeyVVOMFJBALLBCLD-VJMHIDEBSA-N
MW608.78 g/mol
LogP6.03
Rot. Bonds12

About 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6684159) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID6684159
Molecular FormulaC37H44N4O4
Molecular Weight608.78 g/mol
Exact Mass608.34
IUPAC Name1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)c2)c1
InChIInChI=1S/C37H44N4O4/c1-4-38-37(43)40-23-28-9-7-10-30(21-28)31-11-8-12-32(22-31)36-44-34(24-41(3)20-18-33-13-5-6-19-39-33)26(2)35(45-36)29-16-14-27(25-42)15-17-29/h5-17,19,21-22,26,34-36,42H,4,18,20,23-25H2,1-3H3,(H2,38,40,43)/t26-,34+,35?,36+/m0/s1
InChIKeyVVOMFJBALLBCLD-VJMHIDEBSA-N
XLogP6.03
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680268
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 3338016
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6680598
5-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-5-oxopentanoic acid
CID 6684155
1-benzyl-3-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6689839
[1-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 5083168
2-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 3700735
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6681632
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 6684104
[4-[2-[4-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 4178996
1-[[3-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-ethylurea
CID 4093106
6-acetamido-N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanamide
CID 6684112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6684159) is 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2cccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CN(C)CCc4ccccn4)O3)c2)c1.
What is the InChIKey of 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
The InChIKey is VVOMFJBALLBCLD-VJMHIDEBSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-4-38-37(43)40-23-28-9-7-10-30(21-28)31-11-8-12-32(22-31)36-44-34(24-41(3)20-18-33-13-5-6-19-39-33)26(2)35(45-36)29-16-14-27(25-42)15-17-29/h5-17,19,21-22,26,34-36,42H,4,18,20,23-25H2,1-3H3,(H2,38,40,43)/t26-,34+,35?,36+/m0/s1.
What are the key properties of 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?
1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 608.78 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6684159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).