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

C39H53N7 — CID 46883239

IUPAC(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC(C)CC)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C39H53N7/c1-3-30(2)26-45-37(24-33-18-11-6-12-19-33)29-46(39(45)41)36(23-32-16-9-5-10-17-32)27-43-21-13-20-34(43)28-44-35(25-42-38(44)40)22-31-14-7-4-8-15-31/h4-12,14-19,30,34-37,41H,3,13,20-29H2,1-2H3,(H2,40,42)/b41-39+/t30?,34?,35-,36-,37-/m0/s1
InChIKeyXBKHTHKBQDTZPE-CVJYTFBESA-N
MW619.90 g/mol
LogP5.51
Rot. Bonds14

About (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (PubChem CID 46883239) has the molecular formula C39H53N7 and a molecular weight of 619.90 g/mol. Its IUPAC name is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
PubChem CID46883239
Molecular FormulaC39H53N7
Molecular Weight619.90 g/mol
Exact Mass619.44
IUPAC Name(5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC(C)CC)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C39H53N7/c1-3-30(2)26-45-37(24-33-18-11-6-12-19-33)29-46(39(45)41)36(23-32-16-9-5-10-17-32)27-43-21-13-20-34(43)28-44-35(25-42-38(44)40)22-31-14-7-4-8-15-31/h4-12,14-19,30,34-37,41H,3,13,20-29H2,1-2H3,(H2,40,42)/b41-39+/t30?,34?,35-,36-,37-/m0/s1
InChIKeyXBKHTHKBQDTZPE-CVJYTFBESA-N
XLogP5.51
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.90
LogP ≤ 55.51
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-(2-methylbutyl)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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine (CID 46883239) is (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)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-(2-methylbutyl)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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CC(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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine?
The InChIKey is XBKHTHKBQDTZPE-CVJYTFBESA-N. The full InChI is InChI=1S/C39H53N7/c1-3-30(2)26-45-37(24-33-18-11-6-12-19-33)29-46(39(45)41)36(23-32-16-9-5-10-17-32)27-43-21-13-20-34(43)28-44-35(25-42-38(44)40)22-31-14-7-4-8-15-31/h4-12,14-19,30,34-37,41H,3,13,20-29H2,1-2H3,(H2,40,42)/b41-39+/t30?,34?,35-,36-,37-/m0/s1.
What are the key properties of (5S)-5-benzyl-1-[[1-[(2S)-2-[(4S)-4-benzyl-2-imino-3-(2-methylbutyl)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-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine has a molecular weight of 619.90 g/mol, XLogP of 5.51, 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-2-imino-3-(2-methylbutyl)imidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).