(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

C36H57N7 — CID 164621924

IUPAC(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
SMILES[H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C
InChIInChI=1S/C36H57N7/c1-24(2)31-20-39-34(37)41(31)21-30-11-8-12-40(30)33(16-26-9-6-5-7-10-26)42-22-32(25(3)4)43(35(42)38)23-36-17-27-13-28(18-36)15-29(14-27)19-36/h5-7,9-10,24-25,27-33,38H,8,11-23H2,1-4H3,(H2,37,39)/b38-35-/t27?,28?,29?,30-,31-,32-,33+,36?/m0/s1
InChIKeyCOBCORXCBKJXBP-MXONOZABSA-N
MW587.90 g/mol
LogP5.47
Rot. Bonds10

About (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

(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 (PubChem CID 164621924) has the molecular formula C36H57N7 and a molecular weight of 587.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164621924
Molecular FormulaC36H57N7
Molecular Weight587.90 g/mol
Exact Mass587.47
IUPAC Name(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
SMILES[H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1C(C)C
InChIInChI=1S/C36H57N7/c1-24(2)31-20-39-34(37)41(31)21-30-11-8-12-40(30)33(16-26-9-6-5-7-10-26)42-22-32(25(3)4)43(35(42)38)23-36-17-27-13-28(18-36)15-29(14-27)19-36/h5-7,9-10,24-25,27-33,38H,8,11-23H2,1-4H3,(H2,37,39)/b38-35-/t27?,28?,29?,30-,31-,32-,33+,36?/m0/s1
InChIKeyCOBCORXCBKJXBP-MXONOZABSA-N
XLogP5.47
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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-(2-methylpropyl)-5-propan-2-yl-4,5-dihydroimidazol-2-amine
CID 79496781
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
5-(3-cyclopentyl-1-adamantyl)-1-phenyl-4,5-dihydroimidazol-2-amine
CID 90666618
1-(1-adamantyl)-2-phenylethanamine
CID 63416547
(2S)-2-(methoxymethyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolidin-1-amine
CID 135000070
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-2-amine
CID 62889171
[1-(1-phenylpropyl)pyrrolidin-2-yl]methanamine
CID 115311606
(2S)-2-(methoxymethyl)-N-[(3R)-4-methyl-1-phenylpentan-3-yl]pyrrolidin-1-amine
CID 135001015
3-methyl-2-(1-phenylpropan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938960

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[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-(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?
The InChIKey is COBCORXCBKJXBP-MXONOZABSA-N. The full InChI is InChI=1S/C36H57N7/c1-24(2)31-20-39-34(37)41(31)21-30-11-8-12-40(30)33(16-26-9-6-5-7-10-26)42-22-32(25(3)4)43(35(42)38)23-36-17-27-13-28(18-36)15-29(14-27)19-36/h5-7,9-10,24-25,27-33,38H,8,11-23H2,1-4H3,(H2,37,39)/b38-35-/t27?,28?,29?,30-,31-,32-,33+,36?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.90 g/mol, XLogP of 5.47, 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-(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 is sourced from PubChem (CID 164621924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).