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

C44H61N7 — CID 46883244

IUPAC(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCCC2CCCCC2)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C44H61N7/c45-43-47-31-40(28-36-19-7-2-8-20-36)50(43)33-39-25-15-26-48(39)32-41(29-37-21-9-3-10-22-37)51-34-42(30-38-23-11-4-12-24-38)49(44(51)46)27-14-13-18-35-16-5-1-6-17-35/h2-4,7-12,19-24,35,39-42,46H,1,5-6,13-18,25-34H2,(H2,45,47)/b46-44+/t39?,40-,41-,42-/m0/s1
InChIKeyLYCUHTWTNUWGBE-DINDTUSDSA-N
MW688.02 g/mol
LogP7.22
Rot. Bonds16

About (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (PubChem CID 46883244) has the molecular formula C44H61N7 and a molecular weight of 688.02 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
PubChem CID46883244
Molecular FormulaC44H61N7
Molecular Weight688.02 g/mol
Exact Mass687.50
IUPAC Name(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCCCC2CCCCC2)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C44H61N7/c45-43-47-31-40(28-36-19-7-2-8-20-36)50(43)33-39-25-15-26-48(39)32-41(29-37-21-9-3-10-22-37)51-34-42(30-38-23-11-4-12-24-38)49(44(51)46)27-14-13-18-35-16-5-1-6-17-35/h2-4,7-12,19-24,35,39-42,46H,1,5-6,13-18,25-34H2,(H2,45,47)/b46-44+/t39?,40-,41-,42-/m0/s1
InChIKeyLYCUHTWTNUWGBE-DINDTUSDSA-N
XLogP7.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.02
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (CID 46883244) is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCCCC2CCCCC2)[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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is LYCUHTWTNUWGBE-DINDTUSDSA-N. The full InChI is InChI=1S/C44H61N7/c45-43-47-31-40(28-36-19-7-2-8-20-36)50(43)33-39-25-15-26-48(39)32-41(29-37-21-9-3-10-22-37)51-34-42(30-38-23-11-4-12-24-38)49(44(51)46)27-14-13-18-35-16-5-1-6-17-35/h2-4,7-12,19-24,35,39-42,46H,1,5-6,13-18,25-34H2,(H2,45,47)/b46-44+/t39?,40-,41-,42-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-3-(4-cyclohexylbutyl)-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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 688.02 g/mol, XLogP of 7.22, 16 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-(4-cyclohexylbutyl)-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).