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

C45H59N7 — CID 46883237

IUPAC(5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N([C@@H](Cc2ccccc2)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H](Cc2ccccc2)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C45H59N7/c46-43-48-28-40(22-33-11-4-1-5-12-33)50(43)30-39-17-10-18-49(39)29-41(23-34-13-6-2-7-14-34)51-31-42(24-35-15-8-3-9-16-35)52(44(51)47)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42,47H,10,17-32H2,(H2,46,48)/b47-44+/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1
InChIKeySQRFYAHLFNPMBL-IRVNGXRGSA-N
MW698.02 g/mol
LogP6.68
Rot. Bonds13

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

(5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine (PubChem CID 46883237) has the molecular formula C45H59N7 and a molecular weight of 698.02 g/mol. Its IUPAC name is (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
PubChem CID46883237
Molecular FormulaC45H59N7
Molecular Weight698.02 g/mol
Exact Mass697.48
IUPAC Name(5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N([C@@H](Cc2ccccc2)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H](Cc2ccccc2)N1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C45H59N7/c46-43-48-28-40(22-33-11-4-1-5-12-33)50(43)30-39-17-10-18-49(39)29-41(23-34-13-6-2-7-14-34)51-31-42(24-35-15-8-3-9-16-35)52(44(51)47)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42,47H,10,17-32H2,(H2,46,48)/b47-44+/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1
InChIKeySQRFYAHLFNPMBL-IRVNGXRGSA-N
XLogP6.68
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.02
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine (CID 46883237) is (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine is [H]/N=C1\N([C@@H](Cc2ccccc2)CN2CCC[C@H]2CN2C(N)=NC[C@@H]2Cc2ccccc2)C[C@H](Cc2ccccc2)N1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
The InChIKey is SQRFYAHLFNPMBL-IRVNGXRGSA-N. The full InChI is InChI=1S/C45H59N7/c46-43-48-28-40(22-33-11-4-1-5-12-33)50(43)30-39-17-10-18-49(39)29-41(23-34-13-6-2-7-14-34)51-31-42(24-35-15-8-3-9-16-35)52(44(51)47)32-45-25-36-19-37(26-45)21-38(20-36)27-45/h1-9,11-16,36-42,47H,10,17-32H2,(H2,46,48)/b47-44+/t36?,37?,38?,39-,40-,41-,42-,45?/m0/s1.
What are the key properties of (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
(5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine has a molecular weight of 698.02 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[(2S)-1-[(2S)-2-[(4S)-3-(1-adamantylmethyl)-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).