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

C19H31N7O7 — CID 45483379

IUPACethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-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)N1CCNCC1
InChIInChI=1S/C19H31N7O7/c1-4-33-16(29)6-5-15(28)26(11-14(20)27)24-18(31)13(3)22-17(30)12(2)23-19(32)25-9-7-21-8-10-25/h5-6,12-13,21H,4,7-11H2,1-3H3,(H2,20,27)(H,22,30)(H,23,32)(H,24,31)/b6-5+/t12-,13+/m1/s1
InChIKeyXGZGRAYDKODNRE-PBJSTTKNSA-N
MW469.50 g/mol
LogP-3.04
Rot. Bonds9

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

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 45483379) has the molecular formula C19H31N7O7 and a molecular weight of 469.50 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-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-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate
PubChem CID45483379
Molecular FormulaC19H31N7O7
Molecular Weight469.50 g/mol
Exact Mass469.23
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-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)N1CCNCC1
InChIInChI=1S/C19H31N7O7/c1-4-33-16(29)6-5-15(28)26(11-14(20)27)24-18(31)13(3)22-17(30)12(2)23-19(32)25-9-7-21-8-10-25/h5-6,12-13,21H,4,7-11H2,1-3H3,(H2,20,27)(H,22,30)(H,23,32)(H,24,31)/b6-5+/t12-,13+/m1/s1
InChIKeyXGZGRAYDKODNRE-PBJSTTKNSA-N
XLogP-3.04
TPSA192.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
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-[[(2R)-2-(piperazine-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-(piperazine-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-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate (CID 45483379) is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-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-(piperazine-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-(piperazine-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)N1CCNCC1.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is XGZGRAYDKODNRE-PBJSTTKNSA-N. The full InChI is InChI=1S/C19H31N7O7/c1-4-33-16(29)6-5-15(28)26(11-14(20)27)24-18(31)13(3)22-17(30)12(2)23-19(32)25-9-7-21-8-10-25/h5-6,12-13,21H,4,7-11H2,1-3H3,(H2,20,27)(H,22,30)(H,23,32)(H,24,31)/b6-5+/t12-,13+/m1/s1.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 469.50 g/mol, XLogP of -3.04, 9 rotatable bonds, 5 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-[[(2R)-2-(piperazine-1-carbonylamino)propanoyl]amino]propanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 45483379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).