(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane

C27H34N4O6 — CID 68563857

IUPAC(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
SMILESCCCC.[H]/N=C(\N)c1ccc(OC(=O)c2cccc(/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c2)cc1
InChIInChI=1S/C23H24N4O6.C4H10/c1-13(21(29)27-18(22(30)31)9-10-19(24)28)11-14-3-2-4-16(12-14)23(32)33-17-7-5-15(6-8-17)20(25)26;1-3-4-2/h2-8,11-12,18H,9-10H2,1H3,(H2,24,28)(H3,25,26)(H,27,29)(H,30,31);3-4H2,1-2H3/b13-11+;/t18-;/m0./s1
InChIKeyBUWHALYUFUPPLK-XMTGQMICSA-N
MW510.59 g/mol
LogP3.23
Rot. Bonds11

About (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane

(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane (PubChem CID 68563857) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
PubChem CID68563857
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
SMILESCCCC.[H]/N=C(\N)c1ccc(OC(=O)c2cccc(/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c2)cc1
InChIInChI=1S/C23H24N4O6.C4H10/c1-13(21(29)27-18(22(30)31)9-10-19(24)28)11-14-3-2-4-16(12-14)23(32)33-17-7-5-15(6-8-17)20(25)26;1-3-4-2/h2-8,11-12,18H,9-10H2,1H3,(H2,24,28)(H3,25,26)(H,27,29)(H,30,31);3-4H2,1-2H3/b13-11+;/t18-;/m0./s1
InChIKeyBUWHALYUFUPPLK-XMTGQMICSA-N
XLogP3.23
TPSA185.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.23
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
diethyl 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]hexanedioate
CID 68563656
ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
CID 68564726
(2S)-5-amino-2-[[(2S)-3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 74982936
(2R)-5-amino-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylfuran-2-yl]-2-methylpropanoyl]amino]-5-oxopentanoic acid
CID 89136855
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid
CID 68564013
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane?
The IUPAC name of (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane (CID 68563857) is (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane.
What is the SMILES notation for (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane?
The canonical SMILES for (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane is CCCC.[H]/N=C(\N)c1ccc(OC(=O)c2cccc(/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane?
The InChIKey is BUWHALYUFUPPLK-XMTGQMICSA-N. The full InChI is InChI=1S/C23H24N4O6.C4H10/c1-13(21(29)27-18(22(30)31)9-10-19(24)28)11-14-3-2-4-16(12-14)23(32)33-17-7-5-15(6-8-17)20(25)26;1-3-4-2/h2-8,11-12,18H,9-10H2,1H3,(H2,24,28)(H3,25,26)(H,27,29)(H,30,31);3-4H2,1-2H3/b13-11+;/t18-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane?
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane has a molecular weight of 510.59 g/mol, XLogP of 3.23, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane is sourced from PubChem (CID 68563857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).