ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate

C24H28N4O7 — CID 6476828

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C24H28N4O7/c1-2-34-22(31)13-11-18(10-12-20(25)29)26-21(30)15-28-14-6-9-19(23(28)32)27-24(33)35-16-17-7-4-3-5-8-17/h3-9,11,13-14,18H,2,10,12,15-16H2,1H3,(H2,25,29)(H,26,30)(H,27,33)/b13-11+/t18-/m0/s1
InChIKeyJUPCOYVTXNJINS-YLZCUGDYSA-N
MW484.51 g/mol
LogP1.47
Rot. Bonds12

About ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate (PubChem CID 6476828) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate
PubChem CID6476828
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C24H28N4O7/c1-2-34-22(31)13-11-18(10-12-20(25)29)26-21(30)15-28-14-6-9-19(23(28)32)27-24(33)35-16-17-7-4-3-5-8-17/h3-9,11,13-14,18H,2,10,12,15-16H2,1H3,(H2,25,29)(H,26,30)(H,27,33)/b13-11+/t18-/m0/s1
InChIKeyJUPCOYVTXNJINS-YLZCUGDYSA-N
XLogP1.47
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate with MolForge

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Related Compounds

MG-132
CID 462382
Calpeptin
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MG-115
CID 9868928
aza-peptide Michael acceptor, 7b
CID 11353411
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
benzyl N-[(1S)-1-[(1-acetyl-3-oxopiperidin-4-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10668881
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 11294791
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate (CID 6476828) is ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)Cn1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate?
The InChIKey is JUPCOYVTXNJINS-YLZCUGDYSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-2-34-22(31)13-11-18(10-12-20(25)29)26-21(30)15-28-14-6-9-19(23(28)32)27-24(33)35-16-17-7-4-3-5-8-17/h3-9,11,13-14,18H,2,10,12,15-16H2,1H3,(H2,25,29)(H,26,30)(H,27,33)/b13-11+/t18-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate has a molecular weight of 484.51 g/mol, XLogP of 1.47, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-[[2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetyl]amino]hept-2-enoate is sourced from PubChem (CID 6476828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).