ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate

C22H29N5O8 — CID 72787741

IUPACethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)
InChIKeyYGVKPQSVBJEMMQ-UHFFFAOYSA-N
MW491.50 g/mol
LogP-0.73
Rot. Bonds11

About ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate

ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate (PubChem CID 72787741) has the molecular formula C22H29N5O8 and a molecular weight of 491.50 g/mol. Its IUPAC name is ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate
PubChem CID72787741
Molecular FormulaC22H29N5O8
Molecular Weight491.50 g/mol
Exact Mass491.20
IUPAC Nameethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32)
InChIKeyYGVKPQSVBJEMMQ-UHFFFAOYSA-N
XLogP-0.73
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[2-acetyl-2-(2-amino-2-oxoethyl)hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 126763741
benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11399355
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[benzyl(naphthalen-1-ylmethyl)amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 24825293
benzyl N-[1-[[1-[2-(2-amino-2-oxoethyl)-2-[(E)-3-pyridin-3-ylprop-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11271921
benzyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483332
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-[methyl-[1-[methyl(2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 24825299
benzyl N-[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(furan-2-ylmethylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 44550723
ethyl 2-[2-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]hydrazinyl]acetate
CID 10992887
benzyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126005193
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate (CID 72787741) is ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate?
The InChIKey is YGVKPQSVBJEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O8/c1-4-34-19(30)11-10-18(29)27(12-17(23)28)26-21(32)15(3)24-20(31)14(2)25-22(33)35-13-16-8-6-5-7-9-16/h5-11,14-15H,4,12-13H2,1-3H3,(H2,23,28)(H,24,31)(H,25,33)(H,26,32).
What are the key properties of ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate?
ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate has a molecular weight of 491.50 g/mol, XLogP of -0.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-2-oxoethyl)-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 72787741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).