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

C25H27N3O7 — CID 68561704

IUPAC(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C25H27N3O7/c1-3-34-25(33)20(12-13-21(29)30)28-23(31)15(2)14-16-4-6-18(7-5-16)24(32)35-19-10-8-17(9-11-19)22(26)27/h4-11,14,20H,3,12-13H2,1-2H3,(H3,26,27)(H,28,31)(H,29,30)/b15-14+/t20-/m0/s1
InChIKeyBTDTXBUDOWPMSE-JWHUVLAVSA-N
MW481.51 g/mol
LogP2.51
Rot. Bonds11

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

(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 68561704) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID68561704
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCC)cc2)cc1
InChIInChI=1S/C25H27N3O7/c1-3-34-25(33)20(12-13-21(29)30)28-23(31)15(2)14-16-4-6-18(7-5-16)24(32)35-19-10-8-17(9-11-19)22(26)27/h4-11,14,20H,3,12-13H2,1-2H3,(H3,26,27)(H,28,31)(H,29,30)/b15-14+/t20-/m0/s1
InChIKeyBTDTXBUDOWPMSE-JWHUVLAVSA-N
XLogP2.51
TPSA168.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid (CID 68561704) is (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCC)cc2)cc1.
What is the InChIKey of (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is BTDTXBUDOWPMSE-JWHUVLAVSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-3-34-25(33)20(12-13-21(29)30)28-23(31)15(2)14-16-4-6-18(7-5-16)24(32)35-19-10-8-17(9-11-19)22(26)27/h4-11,14,20H,3,12-13H2,1-2H3,(H3,26,27)(H,28,31)(H,29,30)/b15-14+/t20-/m0/s1.
What are the key properties of (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid?
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 481.51 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 68561704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).