1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea

C31H43N5O2 — CID 163694065

IUPAC1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea
SMILESCN1C(=O)[C@@](CCCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4c3)C2)N=C1N
InChIInChI=1S/C31H43N5O2/c1-36-28(37)31(35-29(36)32,18-8-12-22-9-3-2-4-10-22)21-23-11-7-15-26(19-23)33-30(38)34-27-17-16-24-13-5-6-14-25(24)20-27/h5-6,13-14,16-17,20,22-23,26H,2-4,7-12,15,18-19,21H2,1H3,(H2,32,35)(H2,33,34,38)/t23-,26+,31+/m0/s1
InChIKeyJVKZMHDQUQCOAG-WXIRGHQISA-N
MW517.72 g/mol
LogP6.19
Rot. Bonds8

About 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea

1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea (PubChem CID 163694065) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea
PubChem CID163694065
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea
SMILESCN1C(=O)[C@@](CCCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4c3)C2)N=C1N
InChIInChI=1S/C31H43N5O2/c1-36-28(37)31(35-29(36)32,18-8-12-22-9-3-2-4-10-22)21-23-11-7-15-26(19-23)33-30(38)34-27-17-16-24-13-5-6-14-25(24)20-27/h5-6,13-14,16-17,20,22-23,26H,2-4,7-12,15,18-19,21H2,1H3,(H2,32,35)(H2,33,34,38)/t23-,26+,31+/m0/s1
InChIKeyJVKZMHDQUQCOAG-WXIRGHQISA-N
XLogP6.19
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea with MolForge

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Related Compounds

1-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]-3-Phenylurea
CID 57844259
Phenylalanine Arginine Beta-Naphthylamide
CID 443301
1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625155
(S)-2-cyano-1-(naphthalen-2-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine
CID 45268147
1-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-(4-cyanophenyl)urea
CID 59262353
2-(3,4-Dimethyl-phenylamino)-3-phenethyl-3,5-dihydro-imidazol-4-one
CID 1454456
N-[4-(diethylamino)phenyl]-2-(propan-2-ylcarbamoylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 44391392
tributyl-[[4-[[(2S)-2-[(N,N'-dicyclohexylcarbamimidoyl)amino]-3-naphthalen-1-ylpropanoyl]amino]phenyl]methyl]phosphanium;dihydrochloride
CID 46905669
N-benzyl-2-[3-(4-cyclohexylphenyl)-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4H-quinazolin-4-yl]acetamide;hydrochloride
CID 90655099
Phenylalanyl-N~5~-(diaminomethylidene)-N-naphthalen-2-ylornithinamide--hydrogen chloride (1/1)
CID 16219857
MC-207,110
CID 54592172
N-naphthalen-1-yl-2-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220891

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea (CID 163694065) is 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea is CN1C(=O)[C@@](CCCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)Nc3ccc4ccccc4c3)C2)N=C1N.
What is the InChIKey of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea?
The InChIKey is JVKZMHDQUQCOAG-WXIRGHQISA-N. The full InChI is InChI=1S/C31H43N5O2/c1-36-28(37)31(35-29(36)32,18-8-12-22-9-3-2-4-10-22)21-23-11-7-15-26(19-23)33-30(38)34-27-17-16-24-13-5-6-14-25(24)20-27/h5-6,13-14,16-17,20,22-23,26H,2-4,7-12,15,18-19,21H2,1H3,(H2,32,35)(H2,33,34,38)/t23-,26+,31+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea?
1-[(1R,3S)-3-[[(4R)-2-amino-4-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea has a molecular weight of 517.72 g/mol, XLogP of 6.19, 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-(3-cyclohexylpropyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 163694065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).