(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine

C36H61N7 — CID 164612768

IUPAC(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC2CCC(C(C)(C)C)CC2)[C@H](C(C)C)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C
InChIInChI=1S/C36H61N7/c1-25(2)31-21-39-34(37)41(31)23-30-14-11-19-40(30)33(20-27-12-9-8-10-13-27)43-24-32(26(3)4)42(35(43)38)22-28-15-17-29(18-16-28)36(5,6)7/h8-10,12-13,25-26,28-33,38H,11,14-24H2,1-7H3,(H2,37,39)/b38-35+/t28?,29?,30-,31-,32-,33+/m0/s1
InChIKeyYFLILZVOXOWUIT-JSZGFMNPSA-N
MW591.93 g/mol
LogP6.10
Rot. Bonds10

About (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine

(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine (PubChem CID 164612768) has the molecular formula C36H61N7 and a molecular weight of 591.93 g/mol. Its IUPAC name is (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine
PubChem CID164612768
Molecular FormulaC36H61N7
Molecular Weight591.93 g/mol
Exact Mass591.50
IUPAC Name(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC2CCC(C(C)(C)C)CC2)[C@H](C(C)C)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C
InChIInChI=1S/C36H61N7/c1-25(2)31-21-39-34(37)41(31)23-30-14-11-19-40(30)33(20-27-12-9-8-10-13-27)43-24-32(26(3)4)42(35(43)38)22-28-15-17-29(18-16-28)36(5,6)7/h8-10,12-13,25-26,28-33,38H,11,14-24H2,1-7H3,(H2,37,39)/b38-35+/t28?,29?,30-,31-,32-,33+/m0/s1
InChIKeyYFLILZVOXOWUIT-JSZGFMNPSA-N
XLogP6.10
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.93
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine with MolForge

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Related Compounds

(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 164621924
(1R)-1-[(4S)-1-[(1R)-1-[(2S)-2-[[(5R)-2-amino-5-(2-methylpropyl)-4,5-dihydroimidazol-1-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethyl]-2-imino-3-(4-methylpentyl)imidazolidin-4-yl]ethanol
CID 164617159
(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-2-imino-3-(4-methylpentyl)-4-propylimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
CID 164809660
(5S)-5-[4-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-4-cyclohexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-(3-fluorophenyl)ethyl]-4,5-dihydroimidazol-2-amine
CID 102360111
5-butan-2-yl-1-(cyclopropylmethyl)-4,5-dihydroimidazol-2-amine
CID 79521849
(3R)-1-benzyl-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95525331
2-(1-phenylpropan-2-yl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922611
1-benzyl-5-pentan-2-yl-4,5-dihydroimidazol-2-amine
CID 79506049
1-(2-methylpropyl)-5-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 79496781
(5S)-5-benzyl-1-(2,2-dimethylpropyl)-4,5-dihydroimidazol-2-amine
CID 23640797
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
1-(cyclopropylmethyl)-5-(4-propan-2-yloxyphenyl)-4,5-dihydroimidazol-2-amine
CID 79521333

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine (CID 164612768) is (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CC2CCC(C(C)(C)C)CC2)[C@H](C(C)C)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C.
What is the InChIKey of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine?
The InChIKey is YFLILZVOXOWUIT-JSZGFMNPSA-N. The full InChI is InChI=1S/C36H61N7/c1-25(2)31-21-39-34(37)41(31)23-30-14-11-19-40(30)33(20-27-12-9-8-10-13-27)43-24-32(26(3)4)42(35(43)38)22-28-15-17-29(18-16-28)36(5,6)7/h8-10,12-13,25-26,28-33,38H,11,14-24H2,1-7H3,(H2,37,39)/b38-35+/t28?,29?,30-,31-,32-,33+/m0/s1.
What are the key properties of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine?
(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine has a molecular weight of 591.93 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-propan-2-yl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 164612768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).