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

C46H61N7 — CID 46883243

IUPAC(5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1/N(CCC23CC4CC(CC(C4)C2)C3)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C46H61N7/c47-44-49-30-41(24-34-11-4-1-5-12-34)52(44)32-40-17-10-19-50(40)31-42(25-35-13-6-2-7-14-35)53-33-43(26-36-15-8-3-9-16-36)51(45(53)48)20-18-46-27-37-21-38(28-46)23-39(22-37)29-46/h1-9,11-16,37-43,48H,10,17-33H2,(H2,47,49)/b48-45-/t37?,38?,39?,40?,41-,42-,43-,46?/m0/s1
InChIKeyKUDVDFLNDSQGSA-GVNALWJBSA-N
MW712.04 g/mol
LogP7.07
Rot. Bonds14

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

(5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine (PubChem CID 46883243) has the molecular formula C46H61N7 and a molecular weight of 712.04 g/mol. Its IUPAC name is (5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-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-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
PubChem CID46883243
Molecular FormulaC46H61N7
Molecular Weight712.04 g/mol
Exact Mass711.50
IUPAC Name(5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1/N(CCC23CC4CC(CC(C4)C2)C3)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1
InChIInChI=1S/C46H61N7/c47-44-49-30-41(24-34-11-4-1-5-12-34)52(44)32-40-17-10-19-50(40)31-42(25-35-13-6-2-7-14-35)53-33-43(26-36-15-8-3-9-16-36)51(45(53)48)20-18-46-27-37-21-38(28-46)23-39(22-37)29-46/h1-9,11-16,37-43,48H,10,17-33H2,(H2,47,49)/b48-45-/t37?,38?,39?,40?,41-,42-,43-,46?/m0/s1
InChIKeyKUDVDFLNDSQGSA-GVNALWJBSA-N
XLogP7.07
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.04
LogP ≤ 57.07
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)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-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-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine (CID 46883243) is (5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-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-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-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-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine is [H]/N=C1/N(CCC23CC4CC(CC(C4)C2)C3)[C@@H](Cc2ccccc2)CN1[C@@H](Cc1ccccc1)CN1CCCC1CN1C(N)=NC[C@@H]1Cc1ccccc1.
What is the InChIKey of (5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
The InChIKey is KUDVDFLNDSQGSA-GVNALWJBSA-N. The full InChI is InChI=1S/C46H61N7/c47-44-49-30-41(24-34-11-4-1-5-12-34)52(44)32-40-17-10-19-50(40)31-42(25-35-13-6-2-7-14-35)53-33-43(26-36-15-8-3-9-16-36)51(45(53)48)20-18-46-27-37-21-38(28-46)23-39(22-37)29-46/h1-9,11-16,37-43,48H,10,17-33H2,(H2,47,49)/b48-45-/t37?,38?,39?,40?,41-,42-,43-,46?/m0/s1.
What are the key properties of (5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine?
(5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine has a molecular weight of 712.04 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[[1-[(2S)-2-[(4S)-3-[2-(1-adamantyl)ethyl]-4-benzyl-2-iminoimidazolidin-1-yl]-3-phenylpropyl]pyrrolidin-2-yl]methyl]-5-benzyl-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 46883243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).