1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

C30H38N4O4 — CID 3728663

IUPAC1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)NC(CO)c1ccccc1)c1cccc(C(C)(C)NC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C30H38N4O4/c1-29(2,33-27(37)31-25(19-35)21-12-7-5-8-13-21)23-16-11-17-24(18-23)30(3,4)34-28(38)32-26(20-36)22-14-9-6-10-15-22/h5-18,25-26,35-36H,19-20H2,1-4H3,(H2,31,33,37)(H2,32,34,38)
InChIKeyHBYGKMKYYXZXIS-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.22
Rot. Bonds10

About 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (PubChem CID 3728663) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
PubChem CID3728663
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)NC(CO)c1ccccc1)c1cccc(C(C)(C)NC(=O)NC(CO)c2ccccc2)c1
InChIInChI=1S/C30H38N4O4/c1-29(2,33-27(37)31-25(19-35)21-12-7-5-8-13-21)23-16-11-17-24(18-23)30(3,4)34-28(38)32-26(20-36)22-14-9-6-10-15-22/h5-18,25-26,35-36H,19-20H2,1-4H3,(H2,31,33,37)(H2,32,34,38)
InChIKeyHBYGKMKYYXZXIS-UHFFFAOYSA-N
XLogP4.22
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 468423
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
CID 5327552
N-((2S,3R)-1-(3,5-difluorophenyl)-4-(1-(3-ethylphenyl)cyclohexylamino)-3-hydroxybutan-2-yl)acetamide
CID 10366180
N-((2S,3R)-4-(1-(3-((E)-but-2-en-2-yl)phenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 49862037
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(prop-1-en-2-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862831
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
CID 24905912
(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44629684
1-[(1R)-2-hydroxy-1-phenylethyl]-3-(3-phenylpropyl)urea
CID 127044774
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylpropyl)urea
CID 127045081
1,6-Dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
CID 49823216
1,6-Dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 76331273
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenyl-ethyl)hexahydropyrimidin-2-one
CID 471322

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (CID 3728663) is 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is CC(C)(NC(=O)NC(CO)c1ccccc1)c1cccc(C(C)(C)NC(=O)NC(CO)c2ccccc2)c1.
What is the InChIKey of 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The InChIKey is HBYGKMKYYXZXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-29(2,33-27(37)31-25(19-35)21-12-7-5-8-13-21)23-16-11-17-24(18-23)30(3,4)34-28(38)32-26(20-36)22-14-9-6-10-15-22/h5-18,25-26,35-36H,19-20H2,1-4H3,(H2,31,33,37)(H2,32,34,38).
What are the key properties of 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea has a molecular weight of 518.66 g/mol, XLogP of 4.22, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-phenylethyl)-3-[2-[3-[2-[(2-hydroxy-1-phenylethyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 3728663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).