ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate

C32H33N3O7S — CID 68564726

IUPACethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CSc3ccccc3C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C32H33N3O7S/c1-4-40-31(38)25-8-6-7-9-27(25)43-19-26(32(39)41-5-2)35-29(36)20(3)18-21-10-12-23(13-11-21)30(37)42-24-16-14-22(15-17-24)28(33)34/h6-18,26H,4-5,19H2,1-3H3,(H3,33,34)(H,35,36)/b20-18+/t26-/m0/s1
InChIKeyWNYMQOZLNAULHF-IZWLMUMNSA-N
MW603.70 g/mol
LogP4.61
Rot. Bonds13

About ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate

ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate (PubChem CID 68564726) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
PubChem CID68564726
Molecular FormulaC32H33N3O7S
Molecular Weight603.70 g/mol
Exact Mass603.20
IUPAC Nameethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CSc3ccccc3C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C32H33N3O7S/c1-4-40-31(38)25-8-6-7-9-27(25)43-19-26(32(39)41-5-2)35-29(36)20(3)18-21-10-12-23(13-11-21)30(37)42-24-16-14-22(15-17-24)28(33)34/h6-18,26H,4-5,19H2,1-3H3,(H3,33,34)(H,35,36)/b20-18+/t26-/m0/s1
InChIKeyWNYMQOZLNAULHF-IZWLMUMNSA-N
XLogP4.61
TPSA157.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(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
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(2S)-5-amino-2-[[(E)-3-[3-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-oxopentanoic acid;butane
CID 68563857
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601
(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
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
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
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
CID 90943041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate?
The IUPAC name of ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate (CID 68564726) is ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate.
What is the SMILES notation for ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate?
The canonical SMILES for ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N[C@@H](CSc3ccccc3C(=O)OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate?
The InChIKey is WNYMQOZLNAULHF-IZWLMUMNSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-4-40-31(38)25-8-6-7-9-27(25)43-19-26(32(39)41-5-2)35-29(36)20(3)18-21-10-12-23(13-11-21)30(37)42-24-16-14-22(15-17-24)28(33)34/h6-18,26H,4-5,19H2,1-3H3,(H3,33,34)(H,35,36)/b20-18+/t26-/m0/s1.
What are the key properties of ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate?
ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate has a molecular weight of 603.70 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-3-ethoxy-3-oxopropyl]sulfanylbenzoate is sourced from PubChem (CID 68564726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).