2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate

C29H36N4O3 — CID 59383586

IUPAC2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C29H36N4O3/c30-27(31)22-8-4-7-19(12-22)17-25(28(34)36-10-9-18-5-2-1-3-6-18)32-29(35)33-26-23-13-20-11-21(15-23)16-24(26)14-20/h1-8,12,20-21,23-26H,9-11,13-17H2,(H3,30,31)(H2,32,33,35)
InChIKeyCSTFHXXNSPVALQ-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.79
Rot. Bonds9

About 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate

2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate (PubChem CID 59383586) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate.

Molecular Properties

Compound Name2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate
PubChem CID59383586
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C29H36N4O3/c30-27(31)22-8-4-7-19(12-22)17-25(28(34)36-10-9-18-5-2-1-3-6-18)32-29(35)33-26-23-13-20-11-21(15-23)16-24(26)14-20/h1-8,12,20-21,23-26H,9-11,13-17H2,(H3,30,31)(H2,32,33,35)
InChIKeyCSTFHXXNSPVALQ-UHFFFAOYSA-N
XLogP3.79
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.79
H-Bond Donors ≤ 54
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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Related Compounds

(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
1-(2-adamantyl)-3-(3-methyl-2-oxo-5-phenylpentyl)urea
CID 68905991
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(4-phenylbenzoyl)amino]butanoate
CID 20708080
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
propan-2-yl 3-(3-carbamimidoylphenyl)-2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]propanoate
CID 10255279
ethyl 3-(3-carbamimidoylphenyl)-2-[[2-[(4-carbamothioylphenyl)sulfonylamino]acetyl]amino]propanoate
CID 10624948
4-(2-adamantylamino)-3-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 74988760
N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
CID 22888514

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate?
The IUPAC name of 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate (CID 59383586) is 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate.
What is the SMILES notation for 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate?
The canonical SMILES for 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate is [H]/N=C(\N)c1cccc(CC(NC(=O)NC2C3CC4CC(C3)CC2C4)C(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate?
The InChIKey is CSTFHXXNSPVALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c30-27(31)22-8-4-7-19(12-22)17-25(28(34)36-10-9-18-5-2-1-3-6-18)32-29(35)33-26-23-13-20-11-21(15-23)16-24(26)14-20/h1-8,12,20-21,23-26H,9-11,13-17H2,(H3,30,31)(H2,32,33,35).
What are the key properties of 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate?
2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate has a molecular weight of 488.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(2-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)propanoate is sourced from PubChem (CID 59383586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).