N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide

C32H42BrF3N6O2 — CID 87983494

IUPACN-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)CCCCCNC(=O)C(C1CCCCC1)N(CC(Cc1ccc(/C(N)=N/[H])cc1)c1cccc(Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C32H42BrF3N6O2/c33-26-11-7-10-24(19-26)25(18-21-13-15-23(16-14-21)29(39)40)20-42(31(44)32(34,35)36)28(22-8-3-1-4-9-22)30(43)41-17-6-2-5-12-27(37)38/h7,10-11,13-16,19,22,25,28H,1-6,8-9,12,17-18,20H2,(H3,37,38)(H3,39,40)(H,41,43)
InChIKeyMXSQOUNKRLBUPD-UHFFFAOYSA-N
MW679.63 g/mol
LogP6.01
Rot. Bonds15

About N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide

N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide (PubChem CID 87983494) has the molecular formula C32H42BrF3N6O2 and a molecular weight of 679.63 g/mol. Its IUPAC name is N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide
PubChem CID87983494
Molecular FormulaC32H42BrF3N6O2
Molecular Weight679.63 g/mol
Exact Mass678.25
IUPAC NameN-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)CCCCCNC(=O)C(C1CCCCC1)N(CC(Cc1ccc(/C(N)=N/[H])cc1)c1cccc(Br)c1)C(=O)C(F)(F)F
InChIInChI=1S/C32H42BrF3N6O2/c33-26-11-7-10-24(19-26)25(18-21-13-15-23(16-14-21)29(39)40)20-42(31(44)32(34,35)36)28(22-8-3-1-4-9-22)30(43)41-17-6-2-5-12-27(37)38/h7,10-11,13-16,19,22,25,28H,1-6,8-9,12,17-18,20H2,(H3,37,38)(H3,39,40)(H,41,43)
InChIKeyMXSQOUNKRLBUPD-UHFFFAOYSA-N
XLogP6.01
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 56.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide (CID 87983494) is N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)CCCCCNC(=O)C(C1CCCCC1)N(CC(Cc1ccc(/C(N)=N/[H])cc1)c1cccc(Br)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide?
The InChIKey is MXSQOUNKRLBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrF3N6O2/c33-26-11-7-10-24(19-26)25(18-21-13-15-23(16-14-21)29(39)40)20-42(31(44)32(34,35)36)28(22-8-3-1-4-9-22)30(43)41-17-6-2-5-12-27(37)38/h7,10-11,13-16,19,22,25,28H,1-6,8-9,12,17-18,20H2,(H3,37,38)(H3,39,40)(H,41,43).
What are the key properties of N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide?
N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide has a molecular weight of 679.63 g/mol, XLogP of 6.01, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-amino-6-iminohexyl)amino]-1-cyclohexyl-2-oxoethyl]-N-[2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87983494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).