(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine

C42H57N7 — CID 46883245

IUPAC(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCC2CCCCC2)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C42H57N7/c43-41-45-29-38(26-34-16-7-2-8-17-34)48(41)31-37-22-13-24-46(37)30-39(27-35-18-9-3-10-19-35)49-32-40(28-36-20-11-4-12-21-36)47(42(49)44)25-23-33-14-5-1-6-15-33/h2-4,7-12,16-21,33,37-40,44H,1,5-6,13-15,22-32H2,(H2,43,45)/b44-42+/t37?,38-,39-,40-/m0/s1
InChIKeyXSVALKFJZFDBQU-PAILEQAFSA-N
MW659.97 g/mol
LogP6.44
Rot. Bonds14

About (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine

(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (PubChem CID 46883245) has the molecular formula C42H57N7 and a molecular weight of 659.97 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
PubChem CID46883245
Molecular FormulaC42H57N7
Molecular Weight659.97 g/mol
Exact Mass659.47
IUPAC Name(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCC2CCCCC2)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C42H57N7/c43-41-45-29-38(26-34-16-7-2-8-17-34)48(41)31-37-22-13-24-46(37)30-39(27-35-18-9-3-10-19-35)49-32-40(28-36-20-11-4-12-21-36)47(42(49)44)25-23-33-14-5-1-6-15-33/h2-4,7-12,16-21,33,37-40,44H,1,5-6,13-15,22-32H2,(H2,43,45)/b44-42+/t37?,38-,39-,40-/m0/s1
InChIKeyXSVALKFJZFDBQU-PAILEQAFSA-N
XLogP6.44
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.97
LogP ≤ 56.44
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 (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (CID 46883245) is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCC2CCCCC2)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1.
What is the InChIKey of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is XSVALKFJZFDBQU-PAILEQAFSA-N. The full InChI is InChI=1S/C42H57N7/c43-41-45-29-38(26-34-16-7-2-8-17-34)48(41)31-37-22-13-24-46(37)30-39(27-35-18-9-3-10-19-35)49-32-40(28-36-20-11-4-12-21-36)47(42(49)44)25-23-33-14-5-1-6-15-33/h2-4,7-12,16-21,33,37-40,44H,1,5-6,13-15,22-32H2,(H2,43,45)/b44-42+/t37?,38-,39-,40-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 659.97 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(2-cyclohexylethyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).