(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine

C40H55N7 — CID 46883241

IUPAC(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCC(C)CC)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C40H55N7/c1-3-31(2)21-23-45-38(26-34-18-11-6-12-19-34)30-47(40(45)42)37(25-33-16-9-5-10-17-33)28-44-22-13-20-35(44)29-46-36(27-43-39(46)41)24-32-14-7-4-8-15-32/h4-12,14-19,31,35-38,42H,3,13,20-30H2,1-2H3,(H2,41,43)/b42-40+/t31?,35?,36-,37-,38-/m0/s1
InChIKeyJOVYDFKTLBYDPY-VIQPWHBESA-N
MW633.93 g/mol
LogP5.90
Rot. Bonds15

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

(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (PubChem CID 46883241) has the molecular formula C40H55N7 and a molecular weight of 633.93 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-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-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
PubChem CID46883241
Molecular FormulaC40H55N7
Molecular Weight633.93 g/mol
Exact Mass633.45
IUPAC Name(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CCC(C)CC)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C40H55N7/c1-3-31(2)21-23-45-38(26-34-18-11-6-12-19-34)30-47(40(45)42)37(25-33-16-9-5-10-17-33)28-44-22-13-20-35(44)29-46-36(27-43-39(46)41)24-32-14-7-4-8-15-32/h4-12,14-19,31,35-38,42H,3,13,20-30H2,1-2H3,(H2,41,43)/b42-40+/t31?,35?,36-,37-,38-/m0/s1
InChIKeyJOVYDFKTLBYDPY-VIQPWHBESA-N
XLogP5.90
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.93
LogP ≤ 55.90
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-2-imino-3-(3-methylpentyl)imidazolidin-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-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (CID 46883241) is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-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-2-imino-3-(3-methylpentyl)imidazolidin-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-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CCC(C)CC)[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-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is JOVYDFKTLBYDPY-VIQPWHBESA-N. The full InChI is InChI=1S/C40H55N7/c1-3-31(2)21-23-45-38(26-34-18-11-6-12-19-34)30-47(40(45)42)37(25-33-16-9-5-10-17-33)28-44-22-13-20-35(44)29-46-36(27-43-39(46)41)24-32-14-7-4-8-15-32/h4-12,14-19,31,35-38,42H,3,13,20-30H2,1-2H3,(H2,41,43)/b42-40+/t31?,35?,36-,37-,38-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 633.93 g/mol, XLogP of 5.90, 15 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-2-imino-3-(3-methylpentyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).