2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide

C31H42BrN7O2 — CID 54455060

IUPAC2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C31H42BrN7O2/c32-25-8-4-7-24(18-25)26(17-20-9-11-23(12-10-20)28(33)34)29(40)38-27(22-5-2-1-3-6-22)30(41)37-19-21-13-15-39(16-14-21)31(35)36/h4,7-12,18,21-22,26-27H,1-3,5-6,13-17,19H2,(H3,33,34)(H3,35,36)(H,37,41)(H,38,40)/t26?,27-/m0/s1
InChIKeyWXQDTDFSCCHFDT-GEVKEYJPSA-N
MW624.63 g/mol
LogP3.85
Rot. Bonds10

About 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide

2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide (PubChem CID 54455060) has the molecular formula C31H42BrN7O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
PubChem CID54455060
Molecular FormulaC31H42BrN7O2
Molecular Weight624.63 g/mol
Exact Mass623.26
IUPAC Name2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide
SMILES[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C31H42BrN7O2/c32-25-8-4-7-24(18-25)26(17-20-9-11-23(12-10-20)28(33)34)29(40)38-27(22-5-2-1-3-6-22)30(41)37-19-21-13-15-39(16-14-21)31(35)36/h4,7-12,18,21-22,26-27H,1-3,5-6,13-17,19H2,(H3,33,34)(H3,35,36)(H,37,41)(H,38,40)/t26?,27-/m0/s1
InChIKeyWXQDTDFSCCHFDT-GEVKEYJPSA-N
XLogP3.85
TPSA161.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide?
The IUPAC name of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide (CID 54455060) is 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide.
What is the SMILES notation for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide?
The canonical SMILES for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide?
The InChIKey is WXQDTDFSCCHFDT-GEVKEYJPSA-N. The full InChI is InChI=1S/C31H42BrN7O2/c32-25-8-4-7-24(18-25)26(17-20-9-11-23(12-10-20)28(33)34)29(40)38-27(22-5-2-1-3-6-22)30(41)37-19-21-13-15-39(16-14-21)31(35)36/h4,7-12,18,21-22,26-27H,1-3,5-6,13-17,19H2,(H3,33,34)(H3,35,36)(H,37,41)(H,38,40)/t26?,27-/m0/s1.
What are the key properties of 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide?
2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide has a molecular weight of 624.63 g/mol, XLogP of 3.85, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]propanamide is sourced from PubChem (CID 54455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).