ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

C20H32N6O7 — CID 45483378

IUPACethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-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)N1CCCCC1
InChIInChI=1S/C20H32N6O7/c1-4-33-17(29)9-8-16(28)26(12-15(21)27)24-19(31)14(3)22-18(30)13(2)23-20(32)25-10-6-5-7-11-25/h8-9,13-14H,4-7,10-12H2,1-3H3,(H2,21,27)(H,22,30)(H,23,32)(H,24,31)/b9-8+/t13-,14+/m1/s1
InChIKeyDARAZXMCYTYZQB-VRZZLATASA-N
MW468.51 g/mol
LogP-1.46
Rot. Bonds9

About ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 45483378) has the molecular formula C20H32N6O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
PubChem CID45483378
Molecular FormulaC20H32N6O7
Molecular Weight468.51 g/mol
Exact Mass468.23
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-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)N1CCCCC1
InChIInChI=1S/C20H32N6O7/c1-4-33-17(29)9-8-16(28)26(12-15(21)27)24-19(31)14(3)22-18(30)13(2)23-20(32)25-10-6-5-7-11-25/h8-9,13-14H,4-7,10-12H2,1-3H3,(H2,21,27)(H,22,30)(H,23,32)(H,24,31)/b9-8+/t13-,14+/m1/s1
InChIKeyDARAZXMCYTYZQB-VRZZLATASA-N
XLogP-1.46
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The IUPAC name of 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) is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-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-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-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)N1CCCCC1.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is DARAZXMCYTYZQB-VRZZLATASA-N. The full InChI is InChI=1S/C20H32N6O7/c1-4-33-17(29)9-8-16(28)26(12-15(21)27)24-19(31)14(3)22-18(30)13(2)23-20(32)25-10-6-5-7-11-25/h8-9,13-14H,4-7,10-12H2,1-3H3,(H2,21,27)(H,22,30)(H,23,32)(H,24,31)/b9-8+/t13-,14+/m1/s1.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 468.51 g/mol, XLogP of -1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperidine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 45483378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).