1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea

C27H41N5O3 — CID 59262351

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C27H41N5O3/c1-32-24(33)27(31-25(32)28,16-15-19-9-4-3-5-10-19)18-20-11-8-12-21(17-20)29-26(34)30-22-13-6-7-14-23(22)35-2/h6-7,13-14,19-21H,3-5,8-12,15-18H2,1-2H3,(H2,28,31)(H2,29,30,34)/t20-,21+,27+/m0/s1
InChIKeyCUVFRIUJTDJOBI-FYQCMVGJSA-N
MW483.66 g/mol
LogP4.65
Rot. Bonds8

About 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea

1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea (PubChem CID 59262351) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea
PubChem CID59262351
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C27H41N5O3/c1-32-24(33)27(31-25(32)28,16-15-19-9-4-3-5-10-19)18-20-11-8-12-21(17-20)29-26(34)30-22-13-6-7-14-23(22)35-2/h6-7,13-14,19-21H,3-5,8-12,15-18H2,1-2H3,(H2,28,31)(H2,29,30,34)/t20-,21+,27+/m0/s1
InChIKeyCUVFRIUJTDJOBI-FYQCMVGJSA-N
XLogP4.65
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea (CID 59262351) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1.
What is the InChIKey of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea?
The InChIKey is CUVFRIUJTDJOBI-FYQCMVGJSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-32-24(33)27(31-25(32)28,16-15-19-9-4-3-5-10-19)18-20-11-8-12-21(17-20)29-26(34)30-22-13-6-7-14-23(22)35-2/h6-7,13-14,19-21H,3-5,8-12,15-18H2,1-2H3,(H2,28,31)(H2,29,30,34)/t20-,21+,27+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea has a molecular weight of 483.66 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 59262351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).