methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate

C22H31FN4O7 — CID 166808398

IUPACmethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)OF)c1=O
InChIInChI=1S/C22H31FN4O7/c1-4-15(5-2)13-24-18(28)14-27-12-8-10-17(21(27)31)25-20(30)16(26-22(32)34-23)9-6-7-11-19(29)33-3/h7-8,10-12,15-16H,4-6,9,13-14H2,1-3H3,(H,24,28)(H,25,30)(H,26,32)/b11-7+/t16-/m0/s1
InChIKeySYYMKYONSIQBKA-BPLPYTOXSA-N
MW482.51 g/mol
LogP1.83
Rot. Bonds13

About methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate (PubChem CID 166808398) has the molecular formula C22H31FN4O7 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
PubChem CID166808398
Molecular FormulaC22H31FN4O7
Molecular Weight482.51 g/mol
Exact Mass482.22
IUPAC Namemethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)OF)c1=O
InChIInChI=1S/C22H31FN4O7/c1-4-15(5-2)13-24-18(28)14-27-12-8-10-17(21(27)31)25-20(30)16(26-22(32)34-23)9-6-7-11-19(29)33-3/h7-8,10-12,15-16H,4-6,9,13-14H2,1-3H3,(H,24,28)(H,25,30)(H,26,32)/b11-7+/t16-/m0/s1
InChIKeySYYMKYONSIQBKA-BPLPYTOXSA-N
XLogP1.83
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123514629
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
(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
CID 158684400
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-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
CID 166455194
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
(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
(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
methyl (E,6S)-7-[[1-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(1,3,4-thiadiazole-2-carbonylamino)hept-2-enoate
CID 166455219
ethyl 6-(furan-3-ylsulfanylamino)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 123228119
methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 168932447
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpyrazole-3-carbonyl)amino]-7-oxohept-2-enoate
CID 166454982

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate (CID 166808398) is methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate is CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)OF)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate?
The InChIKey is SYYMKYONSIQBKA-BPLPYTOXSA-N. The full InChI is InChI=1S/C22H31FN4O7/c1-4-15(5-2)13-24-18(28)14-27-12-8-10-17(21(27)31)25-20(30)16(26-22(32)34-23)9-6-7-11-19(29)33-3/h7-8,10-12,15-16H,4-6,9,13-14H2,1-3H3,(H,24,28)(H,25,30)(H,26,32)/b11-7+/t16-/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate has a molecular weight of 482.51 g/mol, XLogP of 1.83, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate is sourced from PubChem (CID 166808398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).