N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C33H40N6O4 — CID 68540879

IUPACN-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C33H40N6O4/c1-2-43-27-15-13-24(14-16-27)22-29(37-30(40)25-11-7-4-8-12-25)32(42)38-28(21-23-9-5-3-6-10-23)31(41)36-26-17-19-39(20-18-26)33(34)35/h3-16,26,28-29H,2,17-22H2,1H3,(H3,34,35)(H,36,41)(H,37,40)(H,38,42)/t28-,29?/m1/s1
InChIKeyHWYCAGTWPNAAGX-FICMROCWSA-N
MW584.72 g/mol
LogP2.63
Rot. Bonds12

About N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 68540879) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID68540879
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC NameN-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C33H40N6O4/c1-2-43-27-15-13-24(14-16-27)22-29(37-30(40)25-11-7-4-8-12-25)32(42)38-28(21-23-9-5-3-6-10-23)31(41)36-26-17-19-39(20-18-26)33(34)35/h3-16,26,28-29H,2,17-22H2,1H3,(H3,34,35)(H,36,41)(H,37,40)(H,38,42)/t28-,29?/m1/s1
InChIKeyHWYCAGTWPNAAGX-FICMROCWSA-N
XLogP2.63
TPSA149.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 10288839
2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 68538807
N-[1-oxo-3-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 78810004
N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71902056
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 46540029
N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
N-(1-carbamimidoylpiperidin-4-yl)-4-ethylbenzamide
CID 70653799
(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
CID 58609623
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 68540879) is N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is [H]/N=C(\N)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(Cc2ccc(OCC)cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is HWYCAGTWPNAAGX-FICMROCWSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-2-43-27-15-13-24(14-16-27)22-29(37-30(40)25-11-7-4-8-12-25)32(42)38-28(21-23-9-5-3-6-10-23)31(41)36-26-17-19-39(20-18-26)33(34)35/h3-16,26,28-29H,2,17-22H2,1H3,(H3,34,35)(H,36,41)(H,37,40)(H,38,42)/t28-,29?/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 584.72 g/mol, XLogP of 2.63, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 68540879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).