(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

C39H73N7 — CID 167153583

About (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

(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 (PubChem CID 167153583) has the molecular formula C39H73N7 and a molecular weight of 640.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167153583
• Molecular Formula: C39H73N7
• Molecular Weight: 640.06 g/mol
• Exact Mass: 639.59
• IUPAC Name: (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
• SMILES: [H]/N=C1/N([C@H](CC2CCCCC2)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CCC(C)C)C[C@@H](C(C)C)N1CC1CCC(C(C)(C)C)CC1
• InChI: InChI=1S/C39H73N7/c1-28(2)15-20-33-23-42-37(40)44(33)26-34-14-11-21-43(34)25-35(22-30-12-9-8-10-13-30)45-27-36(29(3)4)46(38(45)41)24-31-16-18-32(19-17-31)39(5,6)7/h28-36,41H,8-27H2,1-7H3,(H2,40,42)/b41-38-/t31?,32?,33-,34+,35-,36+/m1/s1
• InChIKey: KRXIWRAUEVMFKN-JWRNAIGYSA-N
• XLogP: 7.65
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.06
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C1/N([C@H](CC2CCCCC2)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CCC(C)C)C[C@@H](C(C)C)N1CC1CCC(C(C)(C)C)CC1.

What is the InChIKey of (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?

The InChIKey is KRXIWRAUEVMFKN-JWRNAIGYSA-N. The full InChI is InChI=1S/C39H73N7/c1-28(2)15-20-33-23-42-37(40)44(33)26-34-14-11-21-43(34)25-35(22-30-12-9-8-10-13-30)45-27-36(29(3)4)46(38(45)41)24-31-16-18-32(19-17-31)39(5,6)7/h28-36,41H,8-27H2,1-7H3,(H2,40,42)/b41-38-/t31?,32?,33-,34+,35-,36+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 640.06 g/mol, XLogP of 7.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167153583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).