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

C28H36N4O6 — CID 6477662

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C28H36N4O6/c1-5-38-24(34)16-14-20(13-15-23(29)33)30-25(35)22(18-19-10-7-6-8-11-19)32-17-9-12-21(26(32)36)31-27(37)28(2,3)4/h6-12,14,16-17,20,22H,5,13,15,18H2,1-4H3,(H2,29,33)(H,30,35)(H,31,37)/b16-14+/t20-,22-/m0/s1
InChIKeyPIXJAZSEHYMHES-SLHYTYBUSA-N
MW524.62 g/mol
LogP2.49
Rot. Bonds12

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

ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477662) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6477662
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C(C)(C)C)c1=O
InChIInChI=1S/C28H36N4O6/c1-5-38-24(34)16-14-20(13-15-23(29)33)30-25(35)22(18-19-10-7-6-8-11-19)32-17-9-12-21(26(32)36)31-27(37)28(2,3)4/h6-12,14,16-17,20,22H,5,13,15,18H2,1-4H3,(H2,29,33)(H,30,35)(H,31,37)/b16-14+/t20-,22-/m0/s1
InChIKeyPIXJAZSEHYMHES-SLHYTYBUSA-N
XLogP2.49
TPSA149.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.49
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)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6477662) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)C(C)(C)C)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is PIXJAZSEHYMHES-SLHYTYBUSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-5-38-24(34)16-14-20(13-15-23(29)33)30-25(35)22(18-19-10-7-6-8-11-19)32-17-9-12-21(26(32)36)31-27(37)28(2,3)4/h6-12,14,16-17,20,22H,5,13,15,18H2,1-4H3,(H2,29,33)(H,30,35)(H,31,37)/b16-14+/t20-,22-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 524.62 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(2,2-dimethylpropanoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).