ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

C19H30N6O8 — CID 44550146

IUPACethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)N1CCOCC1
InChIInChI=1S/C19H30N6O8/c1-4-33-16(28)6-5-15(27)25(11-14(20)26)23-18(30)13(3)21-17(29)12(2)22-19(31)24-7-9-32-10-8-24/h5-6,12-13H,4,7-11H2,1-3H3,(H2,20,26)(H,21,29)(H,22,31)(H,23,30)/b6-5+/t12-,13-/m0/s1
InChIKeyQCLLJZFTGASVFY-AAAGKOELSA-N
MW470.48 g/mol
LogP-2.61
Rot. Bonds9

About ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 44550146) has the molecular formula C19H30N6O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
PubChem CID44550146
Molecular FormulaC19H30N6O8
Molecular Weight470.48 g/mol
Exact Mass470.21
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)N1CCOCC1
InChIInChI=1S/C19H30N6O8/c1-4-33-16(28)6-5-15(27)25(11-14(20)26)23-18(30)13(3)21-17(29)12(2)22-19(31)24-7-9-32-10-8-24/h5-6,12-13H,4,7-11H2,1-3H3,(H2,20,26)(H,21,29)(H,22,31)(H,23,30)/b6-5+/t12-,13-/m0/s1
InChIKeyQCLLJZFTGASVFY-AAAGKOELSA-N
XLogP-2.61
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 5-2.61
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 (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483357
tert-butyl 4-[[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-ethoxy-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 45483343
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483378
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 45483379
N-[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(cyclopropylamino)-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 44549911
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 44549137
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
CID 44550032
tert-butyl 4-[[(2S)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(E)-4-ethoxy-4-oxobut-2-enoyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 44550257

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (CID 44550146) is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)N1CCOCC1.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is QCLLJZFTGASVFY-AAAGKOELSA-N. The full InChI is InChI=1S/C19H30N6O8/c1-4-33-16(28)6-5-15(27)25(11-14(20)26)23-18(30)13(3)21-17(29)12(2)22-19(31)24-7-9-32-10-8-24/h5-6,12-13H,4,7-11H2,1-3H3,(H2,20,26)(H,21,29)(H,22,31)(H,23,30)/b6-5+/t12-,13-/m0/s1.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 470.48 g/mol, XLogP of -2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 44550146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).