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

C23H41N5O2 — CID 11575352

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C23H41N5O2/c1-3-14-25-22(30)26-19-11-7-10-18(15-19)16-23(20(29)28(2)21(24)27-23)13-12-17-8-5-4-6-9-17/h17-19H,3-16H2,1-2H3,(H2,24,27)(H2,25,26,30)/t18-,19+,23+/m0/s1
InChIKeyIPDXXGUJOABALO-YCRNBWNJSA-N
MW419.61 g/mol
LogP3.53
Rot. Bonds8

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

1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea (PubChem CID 11575352) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 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-propylurea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea
PubChem CID11575352
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea
SMILESCCCNC(=O)N[C@@H]1CCC[C@H](C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C23H41N5O2/c1-3-14-25-22(30)26-19-11-7-10-18(15-19)16-23(20(29)28(2)21(24)27-23)13-12-17-8-5-4-6-9-17/h17-19H,3-16H2,1-2H3,(H2,24,27)(H2,25,26,30)/t18-,19+,23+/m0/s1
InChIKeyIPDXXGUJOABALO-YCRNBWNJSA-N
XLogP3.53
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-propylurea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea (CID 11575352) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea.
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-propylurea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is IPDXXGUJOABALO-YCRNBWNJSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-3-14-25-22(30)26-19-11-7-10-18(15-19)16-23(20(29)28(2)21(24)27-23)13-12-17-8-5-4-6-9-17/h17-19H,3-16H2,1-2H3,(H2,24,27)(H2,25,26,30)/t18-,19+,23+/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-propylurea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-propylurea has a molecular weight of 419.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-propylurea is sourced from PubChem (CID 11575352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).