(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide

C22H32N4O5 — CID 158684400

IUPAC(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
SMILESCCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O
InChIInChI=1S/C22H32N4O5/c1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27/h7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/b10-7+/t18-/m0/s1
InChIKeyXSHMNEAAICCTBK-HKMNZKMDSA-N
MW432.52 g/mol
LogP1.52
Rot. Bonds12

About (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide

(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide (PubChem CID 158684400) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide.

Molecular Properties

Compound Name(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
PubChem CID158684400
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
SMILESCCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O
InChIInChI=1S/C22H32N4O5/c1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27/h7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/b10-7+/t18-/m0/s1
InChIKeyXSHMNEAAICCTBK-HKMNZKMDSA-N
XLogP1.52
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
CID 158684397
4-[[(E,2S)-7-ethoxy-1-[[1-[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 72948824
methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
CID 166808398
(2S)-2-[[2-[3-[[(E,2S)-2-benzamido-7-ethoxy-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
CID 118104222
methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123514629
4-[[1-[[1-[2-(3,3-dimethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 123428439
methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(1-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
CID 168775562
2-(3-amino-2-oxo-1-pyridinyl)-N-pentan-3-ylacetamide
CID 62102777
4-[[(E)-1-[[1-[2-[butyl(ethyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 118237247
(2S,3R)-2-[[2-[3-[[(E,2S)-7-ethoxy-2-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]acetyl]amino]-3-methylpentanoic acid
CID 73052866
ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123228119
4-[[(E,2S)-7-ethoxy-1,7-dioxo-1-[[2-oxo-1-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]amino]-4-oxobutanoic acid
CID 72950574

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The IUPAC name of (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide (CID 158684400) is (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide.
What is the SMILES notation for (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The canonical SMILES for (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide is CCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O.
What is the InChIKey of (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The InChIKey is XSHMNEAAICCTBK-HKMNZKMDSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27/h7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30)/b10-7+/t18-/m0/s1.
What are the key properties of (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide has a molecular weight of 432.52 g/mol, XLogP of 1.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide is sourced from PubChem (CID 158684400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).