tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate

C27H35N5O5 — CID 54212909

IUPACtert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H35N5O5/c1-27(2,3)37-24(35)17-21(26(36)30-16-15-18-7-5-4-6-8-18)32-23(34)14-13-22(33)31-20-11-9-19(10-12-20)25(28)29/h4-12,21H,13-17H2,1-3H3,(H3,28,29)(H,30,36)(H,31,33)(H,32,34)
InChIKeyPXEFAJVKOGGBMK-UHFFFAOYSA-N
MW509.61 g/mol
LogP2.26
Rot. Bonds12

About tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate

tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate (PubChem CID 54212909) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
PubChem CID54212909
Molecular FormulaC27H35N5O5
Molecular Weight509.61 g/mol
Exact Mass509.26
IUPAC Nametert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H35N5O5/c1-27(2,3)37-24(35)17-21(26(36)30-16-15-18-7-5-4-6-8-18)32-23(34)14-13-22(33)31-20-11-9-19(10-12-20)25(28)29/h4-12,21H,13-17H2,1-3H3,(H3,28,29)(H,30,36)(H,31,33)(H,32,34)
InChIKeyPXEFAJVKOGGBMK-UHFFFAOYSA-N
XLogP2.26
TPSA163.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate with MolForge

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Related Compounds

(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
CID 70142785
methyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-5-methoxypentanoate
CID 15432290
5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate?
The IUPAC name of tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate (CID 54212909) is tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate.
What is the SMILES notation for tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate?
The canonical SMILES for tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate?
The InChIKey is PXEFAJVKOGGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-27(2,3)37-24(35)17-21(26(36)30-16-15-18-7-5-4-6-8-18)32-23(34)14-13-22(33)31-20-11-9-19(10-12-20)25(28)29/h4-12,21H,13-17H2,1-3H3,(H3,28,29)(H,30,36)(H,31,33)(H,32,34).
What are the key properties of tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate?
tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate has a molecular weight of 509.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoate is sourced from PubChem (CID 54212909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).