methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C28H37N5O6 — CID 123514629

IUPACmethyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2ccccc2N)c1=O
InChIInChI=1S/C28H37N5O6/c1-4-19(5-2)17-30-24(34)18-33-16-10-14-23(28(33)38)32-27(37)22(13-8-9-15-25(35)39-3)31-26(36)20-11-6-7-12-21(20)29/h6-7,9-12,14-16,19,22H,4-5,8,13,17-18,29H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)
InChIKeyLQUGIWAAJKUQMI-UHFFFAOYSA-N
MW539.63 g/mol
LogP2.23
Rot. Bonds14

About methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 123514629) has the molecular formula C28H37N5O6 and a molecular weight of 539.63 g/mol. Its IUPAC name is methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID123514629
Molecular FormulaC28H37N5O6
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Namemethyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2ccccc2N)c1=O
InChIInChI=1S/C28H37N5O6/c1-4-19(5-2)17-30-24(34)18-33-16-10-14-23(28(33)38)32-27(37)22(13-8-9-15-25(35)39-3)31-26(36)20-11-6-7-12-21(20)29/h6-7,9-12,14-16,19,22H,4-5,8,13,17-18,29H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)
InChIKeyLQUGIWAAJKUQMI-UHFFFAOYSA-N
XLogP2.23
TPSA161.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(fluorooxycarbonylamino)-7-oxohept-2-enoate
CID 166808398
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
(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 (E,6S)-6-[(2,5-dichlorothiophene-3-carbonyl)amino]-7-oxo-7-[[2-oxo-1-[2-oxo-2-[(3,3,7,7-tetramethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]-3-pyridinyl]amino]hept-2-enoate
CID 167290766
(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)-7-[(1-ethyl-2-oxo-3-pyridinyl)amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 167290582
N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxo-2-(pyrimidine-5-carbonylamino)hexanediamide
CID 146191626
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-[(3-aminoimidazole-4-carbonyl)amino]-N-[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
CID 166667535
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
methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 167290300

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 123514629) is methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2ccccc2N)c1=O.
What is the InChIKey of methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is LQUGIWAAJKUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6/c1-4-19(5-2)17-30-24(34)18-33-16-10-14-23(28(33)38)32-27(37)22(13-8-9-15-25(35)39-3)31-26(36)20-11-6-7-12-21(20)29/h6-7,9-12,14-16,19,22H,4-5,8,13,17-18,29H2,1-3H3,(H,30,34)(H,31,36)(H,32,37).
What are the key properties of methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 539.63 g/mol, XLogP of 2.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-aminobenzoyl)amino]-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 123514629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).