(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine

C37H59N7 — CID 164622453

IUPAC(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[C@H](CCC)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C
InChIInChI=1S/C37H59N7/c1-4-9-31-24-43(36(39)44(31)25-37-19-28-15-29(20-37)17-30(16-28)21-37)34(18-27-10-6-5-7-11-27)41-13-8-12-32(41)23-42-33(14-26(2)3)22-40-35(42)38/h5-7,10-11,26,28-34,39H,4,8-9,12-25H2,1-3H3,(H2,38,40)/b39-36-/t28?,29?,30?,31-,32+,33-,34-,37?/m1/s1
InChIKeyCRBHITDMDNQMDY-GYSYUVKVSA-N
MW601.93 g/mol
LogP6.00
Rot. Bonds12

About (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine

(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine (PubChem CID 164622453) has the molecular formula C37H59N7 and a molecular weight of 601.93 g/mol. Its IUPAC name is (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound Name(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
PubChem CID164622453
Molecular FormulaC37H59N7
Molecular Weight601.93 g/mol
Exact Mass601.48
IUPAC Name(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine
SMILES[H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[C@H](CCC)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C
InChIInChI=1S/C37H59N7/c1-4-9-31-24-43(36(39)44(31)25-37-19-28-15-29(20-37)17-30(16-28)21-37)34(18-27-10-6-5-7-11-27)41-13-8-12-32(41)23-42-33(14-26(2)3)22-40-35(42)38/h5-7,10-11,26,28-34,39H,4,8-9,12-25H2,1-3H3,(H2,38,40)/b39-36-/t28?,29?,30?,31-,32+,33-,34-,37?/m1/s1
InChIKeyCRBHITDMDNQMDY-GYSYUVKVSA-N
XLogP6.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.93
LogP ≤ 56.00
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 (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine?
The IUPAC name of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine (CID 164622453) is (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine?
The canonical SMILES for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine is [H]/N=C1\N(CC23CC4CC(CC(C4)C2)C3)[C@H](CCC)CN1[C@H](Cc1ccccc1)N1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C.
What is the InChIKey of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine?
The InChIKey is CRBHITDMDNQMDY-GYSYUVKVSA-N. The full InChI is InChI=1S/C37H59N7/c1-4-9-31-24-43(36(39)44(31)25-37-19-28-15-29(20-37)17-30(16-28)21-37)34(18-27-10-6-5-7-11-27)41-13-8-12-32(41)23-42-33(14-26(2)3)22-40-35(42)38/h5-7,10-11,26,28-34,39H,4,8-9,12-25H2,1-3H3,(H2,38,40)/b39-36-/t28?,29?,30?,31-,32+,33-,34-,37?/m1/s1.
What are the key properties of (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine?
(5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine has a molecular weight of 601.93 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[[(2S)-1-[(1R)-1-[(4R)-3-(1-adamantylmethyl)-2-imino-4-propylimidazolidin-1-yl]-2-phenylethyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 164622453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).