ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate

C25H30N4O6 — CID 6477658

IUPACethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)/b14-12+/t19-,21-/m0/s1
InChIKeyRPECBPLEENPLHX-FKGBQFQVSA-N
MW482.54 g/mol
LogP1.46
Rot. Bonds12

About ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate

ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate (PubChem CID 6477658) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
PubChem CID6477658
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)/b14-12+/t19-,21-/m0/s1
InChIKeyRPECBPLEENPLHX-FKGBQFQVSA-N
XLogP1.46
TPSA149.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate (CID 6477658) is ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(C)=O)c1=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The InChIKey is RPECBPLEENPLHX-FKGBQFQVSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)/b14-12+/t19-,21-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate has a molecular weight of 482.54 g/mol, XLogP of 1.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate is sourced from PubChem (CID 6477658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).