N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide

C36H51N7O3 — CID 21338596

IUPACN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(CC)=N/[H])CC2)C2CCCCC2)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C36H51N7O3/c1-3-31(37)43-20-18-26(19-21-43)23-40-35(45)32(28-12-8-5-9-13-28)41-34(44)30(22-25-14-16-29(17-15-25)33(38)39)36(46)42(2)24-27-10-6-4-7-11-27/h4,6-7,10-11,14-17,26,28,30,32,37H,3,5,8-9,12-13,18-24H2,1-2H3,(H3,38,39)(H,40,45)(H,41,44)/b37-31+/t30?,32-/m0/s1
InChIKeyNZCPUYOHUCSSCB-RVHJSNFRSA-N
MW629.85 g/mol
LogP4.07
Rot. Bonds13

About N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide (PubChem CID 21338596) has the molecular formula C36H51N7O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide
PubChem CID21338596
Molecular FormulaC36H51N7O3
Molecular Weight629.85 g/mol
Exact Mass629.41
IUPAC NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(CC)=N/[H])CC2)C2CCCCC2)C(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C36H51N7O3/c1-3-31(37)43-20-18-26(19-21-43)23-40-35(45)32(28-12-8-5-9-13-28)41-34(44)30(22-25-14-16-29(17-15-25)33(38)39)36(46)42(2)24-27-10-6-4-7-11-27/h4,6-7,10-11,14-17,26,28,30,32,37H,3,5,8-9,12-13,18-24H2,1-2H3,(H3,38,39)(H,40,45)(H,41,44)/b37-31+/t30?,32-/m0/s1
InChIKeyNZCPUYOHUCSSCB-RVHJSNFRSA-N
XLogP4.07
TPSA155.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.85
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide?
The IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide (CID 21338596) is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide.
What is the SMILES notation for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide?
The canonical SMILES for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(CC)=N/[H])CC2)C2CCCCC2)C(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide?
The InChIKey is NZCPUYOHUCSSCB-RVHJSNFRSA-N. The full InChI is InChI=1S/C36H51N7O3/c1-3-31(37)43-20-18-26(19-21-43)23-40-35(45)32(28-12-8-5-9-13-28)41-34(44)30(22-25-14-16-29(17-15-25)33(38)39)36(46)42(2)24-27-10-6-4-7-11-27/h4,6-7,10-11,14-17,26,28,30,32,37H,3,5,8-9,12-13,18-24H2,1-2H3,(H3,38,39)(H,40,45)(H,41,44)/b37-31+/t30?,32-/m0/s1.
What are the key properties of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide?
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide has a molecular weight of 629.85 g/mol, XLogP of 4.07, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-N'-[(1S)-1-cyclohexyl-2-oxo-2-[(1-propanimidoylpiperidin-4-yl)methylamino]ethyl]-N-methylpropanediamide is sourced from PubChem (CID 21338596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).