(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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine

C37H63N7 — CID 164613550

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-(2-methylpropyl)-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]1CC(C)C
InChIInChI=1S/C37H63N7/c1-26(2)20-32-22-40-35(38)42(32)24-31-14-11-19-41(31)34(21-28-12-9-8-10-13-28)44-25-33(27(3)4)43(36(44)39)23-29-15-17-30(18-16-29)37(5,6)7/h8-10,12-13,26-27,29-34,39H,11,14-25H2,1-7H3,(H2,38,40)/b39-36+/t29?,30?,31-,32+,33-,34+/m0/s1
InChIKeySFDXDKLEDUMXIC-KTPXJLAUSA-N
MW605.96 g/mol
LogP6.49
Rot. Bonds11

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-(2-methylpropyl)-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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine (PubChem CID 164613550) has the molecular formula C37H63N7 and a molecular weight of 605.96 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-(2-methylpropyl)-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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
PubChem CID164613550
Molecular FormulaC37H63N7
Molecular Weight605.96 g/mol
Exact Mass605.51
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-(2-methylpropyl)-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]1CC(C)C
InChIInChI=1S/C37H63N7/c1-26(2)20-32-22-40-35(38)42(32)24-31-14-11-19-41(31)34(21-28-12-9-8-10-13-28)44-25-33(27(3)4)43(36(44)39)23-29-15-17-30(18-16-29)37(5,6)7/h8-10,12-13,26-27,29-34,39H,11,14-25H2,1-7H3,(H2,38,40)/b39-36+/t29?,30?,31-,32+,33-,34+/m0/s1
InChIKeySFDXDKLEDUMXIC-KTPXJLAUSA-N
XLogP6.49
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(2-methylpropyl)-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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine (CID 164613550) 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-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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]1CC(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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine?
The InChIKey is SFDXDKLEDUMXIC-KTPXJLAUSA-N. The full InChI is InChI=1S/C37H63N7/c1-26(2)20-32-22-40-35(38)42(32)24-31-14-11-19-41(31)34(21-28-12-9-8-10-13-28)44-25-33(27(3)4)43(36(44)39)23-29-15-17-30(18-16-29)37(5,6)7/h8-10,12-13,26-27,29-34,39H,11,14-25H2,1-7H3,(H2,38,40)/b39-36+/t29?,30?,31-,32+,33-,34+/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-(2-methylpropyl)-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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine has a molecular weight of 605.96 g/mol, XLogP of 6.49, 11 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-(2-methylpropyl)-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 164613550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).