(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

C31H59N7O — CID 164617159

IUPAC(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
SMILES[H]/N=C1\N(CCCC(C)C)[C@H]([C@@H](C)O)CN1[C@H](CC1CCCCC1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C
InChIInChI=1S/C31H59N7O/c1-22(2)11-9-16-36-28(24(5)39)21-38(31(36)33)29(18-25-12-7-6-8-13-25)35-15-10-14-26(35)20-37-27(17-23(3)4)19-34-30(37)32/h22-29,33,39H,6-21H2,1-5H3,(H2,32,34)/b33-31+/t24-,26+,27-,28+,29-/m1/s1
InChIKeyRTAGHVKFHFPGNU-ZUCAPIERSA-N
MW545.86 g/mol
LogP4.53
Rot. Bonds13

About (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

(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 (PubChem CID 164617159) has the molecular formula C31H59N7O and a molecular weight of 545.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164617159
Molecular FormulaC31H59N7O
Molecular Weight545.86 g/mol
Exact Mass545.48
IUPAC Name(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
SMILES[H]/N=C1\N(CCCC(C)C)[C@H]([C@@H](C)O)CN1[C@H](CC1CCCCC1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C
InChIInChI=1S/C31H59N7O/c1-22(2)11-9-16-36-28(24(5)39)21-38(31(36)33)29(18-25-12-7-6-8-13-25)35-15-10-14-26(35)20-37-27(17-23(3)4)19-34-30(37)32/h22-29,33,39H,6-21H2,1-5H3,(H2,32,34)/b33-31+/t24-,26+,27-,28+,29-/m1/s1
InChIKeyRTAGHVKFHFPGNU-ZUCAPIERSA-N
XLogP4.53
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.86
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5R)-1-[[(2S)-1-[(2R)-2-[(4R)-3-[(4-tert-butylcyclohexyl)methyl]-2-imino-4-propan-2-ylimidazolidin-1-yl]-3-cyclohexylpropyl]pyrrolidin-2-yl]methyl]-5-(3-methylbutyl)-4,5-dihydroimidazol-2-amine
CID 167153583
(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
(5S)-1-(cycloheptylmethyl)-N,N-dimethyl-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
CID 25102558
(2S)-2-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 167138611
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
1-methyl-2-(2-methylpropyl)azepane
CID 130636029
1-cycloheptyl-5-methylhexan-2-ol
CID 115783773
(5S)-5-benzyl-1-(4-cyclohexylbutyl)-4,5-dihydroimidazol-2-amine
CID 16682572
4-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]pentan-1-amine
CID 62414508
(5S)-5-[4-[4-butan-2-yl-2-imino-3-[2-(3-methylphenyl)ethyl]imidazolidin-1-yl]butyl]-1-heptyl-4,5-dihydroimidazol-2-amine
CID 126669561
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\N(CCCC(C)C)[C@H]([C@@H](C)O)CN1[C@H](CC1CCCCC1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C.
What is the InChIKey of (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?
The InChIKey is RTAGHVKFHFPGNU-ZUCAPIERSA-N. The full InChI is InChI=1S/C31H59N7O/c1-22(2)11-9-16-36-28(24(5)39)21-38(31(36)33)29(18-25-12-7-6-8-13-25)35-15-10-14-26(35)20-37-27(17-23(3)4)19-34-30(37)32/h22-29,33,39H,6-21H2,1-5H3,(H2,32,34)/b33-31+/t24-,26+,27-,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 545.86 g/mol, XLogP of 4.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164617159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).